1% 2% $Id$ 3% 4\label{sec:knownbasis} 5 6Basis sets and effective core potentials were obtained (1/1/2002) from 7the Extensible Computational Chemistry Environment (ECCE) Basis Set 8Database, as developed and distributed by the Molecular Science 9Computing Facility, Environmental and Molecular Sciences Laboratory 10which is part of the Pacific Northwest National Laboratory, P.O. Box 11999, Richland, Washington 99352, USA, and is funded by the 12U.S. Department of Energy. The Pacific Northwest National Laboratory 13is a multi-program laboratory operated by Battelle Memorial Institute 14for the U.S. Department of Energy under contract DE-AC05-76RL01830. 15Contact David Feller (\verb+df_feller@pnl.gov+) or Deborah Gracio 16(\verb+gracio@pnl.gov+) for further information. 17 18The names in the NWChem library are consistent with those in the ECCE 19database and thus may include spaces. The standard NWChem input 20routines require that strings including spaces are enclosed in 21quotation marks (\verb+"..."+) or that blanks are escaped with a 22backslash. As a convenience, basis set names may also have the blanks 23replaced with underscores. Thus, the following all yield the same 24basis set for oxygen 25\begin{verbatim} 26 oxygen library "DZP + Diffuse (Dunning)" 27 oxygen library DZP\ +\ Diffuse\ (Dunning) 28 oxygen library DZP_+_Diffuse_(Dunning) 29\end{verbatim} 30 31Case may be ignored when specifying basis set names, but otherwise 32names should be specified exactly as provided below. A good method is 33just to cut/paste from the WWW pages since they were generated 34electronically from the library source. 35 36Errors found in the basis set library of NWChem version 4.4 have been corrected in 37the current library of NWChem version 4.6. The changes are listed below: 38 39\begin{enumerate} 40 41\item Basis Set \verb#"Stuttgart RLC ECP"# \newline 42 Element: I \newline 43 Effective core potential has been changed and now conforms to the published from by Bergner et al. (Mol. Phys. 1993). 44 45\end{enumerate} 46 47 48Errors found in the basis set library of NWChem version 4.0 have been corrected in 49the current library of NWChem version 4.1. The changes are listed below: 50 51\begin{enumerate} 52 53\item Basis Set \verb#"aug-cc-pVTZ"# \newline 54 Element: Br \newline 55 Correction of the diffuse s-exponent from 0.041601 to 0.045593. 56 57\item Basis Set \verb#"cc-pV5Z"# \newline 58 Element: Ar \newline 59 Questionable contraction coefficients were replaced with HF AO's. 60 61\item Basis Set \verb#"Stuttgart RSC 1997 ECP"# \newline 62 Element: Ba \newline 63 This basis was called Stuttgart RSC ECP in version 4.0. 64 The 4th s- and p-primitive are now uncontracted. 65 66\item ECP \verb#"LANL2DZ ECP"# \newline 67 Element: K and Ca \newline 68 The ECP was defined with a core of 18 electrons, inconsistent with the other 69 elements in this series (3d has 10 electron core). The ECP has been replaced 70 with the Hay-Wadt ECP used in Hay-Wadt VDZ. 71 72\end{enumerate} 73 74IMPORTANT NOTE: 75The Stuttgart basis set and ECP developers have recently developed a new set of 76Stuttgart RSC ECP's for the Lanthanide series of elements. This new set is 77now called "Stuttgart RSC ECP", while the previous, and most widely used, 78set has been renamed to "Stuttgart RSC 1997 ECP" in both the EMSL Basis Set 79library and in the NWChem basis set library. 80 81Relativistic contractions of standard basis sets for use in the Douglas-Kroll 82and Dyall-modified-Dirac method have also been included in the library. These 83are identified by tags following the standard basis set name. \newline 84 85For the Douglas-Kroll method the tag \verb+dk+ should be specified: 86 87\begin{verbatim} 88 oxygen library cc-pVDZ_DK 89\end{verbatim} 90 91For the Dyall-modified-Dirac (DMD) method three tags should be specified. The 92first is a tag for the nuclear model, which can be \verb+pt+ or \verb+fi+ for 93a point or a finite Gaussian model (see Section\ref{sec:geom}). The second 94is a tag for the relativistic Hamiltonian: \verb+sf+ is for the spin-free 95modified Dirac Hamiltonian. The third tags the component type, \verb+fw+ for 96the atomic FW transformed large component, \verb+lc+ for the large component 97and \verb+sc+ for the small component: 98\begin{verbatim} 99 oxygen library cc-pvdz_pt_sf_fw 100 oxygen library cc-pvdz_pt_sf_lc 101\end{verbatim} 102Basis sets which are available with either the DmD or DK contractions are 103indicated in the list below. Additional DmD basis sets are available in the 104directory \verb#nwchem/contrib/basissets/Dyall_DMD#. 105 106\sloppy 107Here is a list of known all-electron non-relativistic, DK and DmD basis sets, 108effective core potentials with their respective basis sets, fitting basis sets, 109and Polarization, Diffuse and Core-valence sets of functions, 110along with the elements included for each. Additional information about each 111basis set in the NWChem library can be obtained from the online 112\htmladdnormallink{EMSL Gaussian Basis Set library} 113{http://www.emsl.pnl.gov:2080/forms/basisform.html}. 114 115Standard all-electron basis sets: 116 117\begin{enumerate} 118 119\item Basis Set \verb#"STO-2G"# (number of atoms 21) \newline 120 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr 121 122 123\item Basis Set \verb#"STO-3G"# (number of atoms 53) \newline 124 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 125 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 126 Sb Te I 127 128 129\item Basis Set \verb#"STO-6G"# (number of atoms 36) \newline 130 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 131 Fe Co Ni Cu Zn Ga Ge As Se Br Kr 132 133 134\item Basis Set \verb#"STO-3G*"# (number of atoms 18) \newline 135 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 136 137 138\item Basis Set \verb#"3-21G"# (number of atoms 55) \newline 139 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 140 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 141 Sb Te I Xe Cs 142 143 144\item Basis Set \verb#"3-21++G"# (number of atoms 18) \newline 145 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 146 147 148\item Basis Set \verb#"3-21G*"# (number of atoms 18) \newline 149 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 150 151 152\item Basis Set \verb#"3-21++G*"# (number of atoms 18) \newline 153 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 154 155 156\item Basis Set \verb#"3-21GSP"# (number of atoms 18) \newline 157 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 158 159 160\item Basis Set \verb#"4-22GSP"# (number of atoms 18) \newline 161 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 162 163\item Basis Set \verb#"4-31G"# (number of atoms 13) \newline 164 H He Li Be B C N O F Ne P S Cl 165 166 167\item Basis Set \verb#"6-31G"# (number of atoms 30) \newline 168 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 169 Fe Co Ni Cu Zn 170 171 172\item Basis Set \verb#"6-31G*"# (number of atoms 30) \newline 173 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 174 Fe Co Ni Cu Zn 175 176 177\item Basis Set \verb#"6-31G**"# (number of atoms 30) \newline 178 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 179 Fe Co Ni Cu Zn 180 181 182\item Basis Set \verb#"6-31++G"# (number of atoms 20) \newline 183 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca 184 185 186\item Basis Set \verb#"6-31++G*"# (number of atoms 18) \newline 187 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 188 189 190\item Basis Set \verb#"6-31++G**"# (number of atoms 18) \newline 191 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 192 193 194\item Basis Set \verb#"6-31+G*"# (number of atoms 18) \newline 195 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 196 197 198\item Basis Set \verb#"6-31G(3df,3pd)"# (number of atoms 18) \newline 199 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 200 201 202\item Basis Set \verb#"6-31G-Blaudeau"# (number of atoms 2) \newline 203 K Ca 204 205\item Basis Set \verb#"6-31G*-Blaudeau"# (number of atoms 2) \newline 206 K Ca 207 208 209\item Basis Set \verb#"6-311G"# (number of atoms 25) \newline 210 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I 211 212 213 214\item Basis Set \verb#"6-311G*"# (number of atoms 25) \newline 215 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I 216 217 218 219\item Basis Set \verb#"6-311G**"# (number of atoms 25) \newline 220 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I 221 222 223 224\item Basis Set \verb#"6-311++G**"# (number of atoms 10) \newline 225 H He Li Be B C N O F Ne 226 227 228\item Basis Set \verb#"6-311++G(2d,2p)"# (number of atoms 20) \newline 229 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca 230 231 232\item Basis Set \verb#"6-311G(2df,2pd)"# (number of atoms 12) \newline 233 H He Li Be B C N O F Ne K Ca 234 235 236\item Basis Set \verb#"6-311+G*"# (number of atoms 10) \newline 237 H He Li Be B C N O F Ne 238 239 240\item Basis Set \verb#"6-311++G(3df,3pd)"# (number of atoms 18) \newline 241 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 242 243\item Basis Set \verb#"MINI (Huzinaga)"# (number of atoms 20) \newline 244 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca 245 246 247\item Basis Set \verb#"MINI (Scaled)"# (number of atoms 20) \newline 248 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca 249 250 251\item Basis Set \verb#"MIDI (Huzinaga)"# (number of atoms 19) \newline 252 H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs 253 254 255\item Basis Set \verb#"MIDI!"# (number of atoms 11) \newline 256 H C N O F Si P S Cl Br I 257 258 259\item Basis Set \verb#"SV (Dunning-Hay)"# (number of atoms 9) \newline 260 H Li Be B C N O F Ne 261 262 263\item Basis Set \verb#"SVP (Dunning-Hay)"# (number of atoms 9) \newline 264 H Li Be B C N O F Ne 265 266 267\item Basis Set \verb#"SVP + Diffuse (Dunning-Hay)"# (number of atoms 9) \newline 268 H Li Be B C N O F Ne 269 270 271\item Basis Set \verb#"TZ (Dunning)"# (number of atoms 8) \newline 272 H Li B C N O F Ne 273 274 275\item Basis Set \verb#"Chipman DZP + Diffuse"# (number of atoms 6) \newline 276 H B C N O F 277 278 279\item Basis Set \verb#"DZ (Dunning)"# (number of atoms 13) \newline 280 H Li B C N O F Ne Al Si P S Cl 281 282 283\item Basis Set \verb#"DZP (Dunning)"# (number of atoms 13) \newline 284 H Li B C N O F Ne Al Si P S Cl 285 286\item Basis Set \verb#"DZP + Diffuse (Dunning)"# (number of atoms 7) \newline 287 H B C N O F Ne 288 289 290\item Basis Set \verb#"cc-pVDZ"# (number of atoms 24) \newline 291 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 292 293 294\item Basis Set \verb#"cc-pVTZ"# (number of atoms 24) \newline 295 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 296 297 298\item Basis Set \verb#"cc-pVQZ"# (number of atoms 22) \newline 299 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se 300 301 302\item Basis Set \verb#"cc-pV5Z"# (number of atoms 24) \newline 303 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 304 305 306\item Basis Set \verb#"cc-pV6Z"# (number of atoms 14) \newline 307 H He B C N O F Ne Al Si P S Cl Ar 308 309 310\item Basis Set \verb#"pV6Z"# (number of atoms 4) \newline 311 H C N O 312 313 314\item Basis Set \verb#"cc-pVDZ(seg-opt)"# (number of atoms 24) \newline 315 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 316 317 318\item Basis Set \verb#"cc-pVTZ(seg-opt)"# (number of atoms 24) \newline 319 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 320 321 322\item Basis Set \verb#"cc-pVQZ(seg-opt)"# (number of atoms 4) \newline 323 H He C O 324 325\item Basis Set \verb#"cc-pCVDZ"# (number of atoms 12) \newline 326 Li Be B C N O F Ne Na Mg Si Cl 327 328 329\item Basis Set \verb#"cc-pCVTZ"# (number of atoms 13) \newline 330 Li Be B C N O F Ne Na Mg Si P Cl 331 332 333\item Basis Set \verb#"cc-pCVQZ"# (number of atoms 13) \newline 334 Li Be B C N O F Ne Na Mg Si P Cl 335 336 337\item Basis Set \verb#"cc-pCV5Z"# (number of atoms 8) \newline 338 B C N O F Ne Na Mg 339 340 341\item Basis Set \verb#"cc-pCV6Z"# (number of atoms 1) \newline 342 O 343 344 345\item Basis Set \verb#"aug-cc-pVDZ"# (number of atoms 24) \newline 346 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 347 348 349\item Basis Set \verb#"aug-cc-pVTZ"# (number of atoms 23) \newline 350 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br 351 352 353\item Basis Set \verb#"aug-cc-pVQZ"# (number of atoms 24) \newline 354 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 355 356 357\item Basis Set \verb#"aug-cc-pV5Z"# (number of atoms 20) \newline 358 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 359 360 361\item Basis Set \verb#"aug-cc-pV6Z"# (number of atoms 14) \newline 362 H He B C N O F Ne Al Si P S Cl Ar 363 364 365\item Basis Set \verb#"aug-cc-pCVDZ"# (number of atoms 7) \newline 366 B C N O F Na Mg 367 368 369\item Basis Set \verb#"aug-cc-pCVTZ"# (number of atoms 8) \newline 370 B C N O F Ne Na Mg 371 372\item Basis Set \verb#"aug-cc-pCVQZ"# (number of atoms 6) \newline 373 B C N O F Ne 374 375 376\item Basis Set \verb#"aug-cc-pCV5Z"# (number of atoms 5) \newline 377 B C N O F 378 379 380\item Basis Set \verb#"d-aug-cc-pVDZ"# (number of atoms 8) \newline 381 H He B C N O F Ne 382 383 384\item Basis Set \verb#"d-aug-cc-pVTZ"# (number of atoms 8) \newline 385 H He B C N O F Ne 386 387 388\item Basis Set \verb#"d-aug-cc-pVQZ"# (number of atoms 8) \newline 389 H He B C N O F Ne 390 391 392\item Basis Set \verb#"d-aug-cc-pV5Z"# (number of atoms 8) \newline 393 H He B C N O F Ne 394 395 396\item Basis Set \verb#"d-aug-cc-pV6Z"# (number of atoms 5) \newline 397 H B C N O 398 399 400\item Basis Set \verb#"cc-pV(D+d)Z"# (number of atoms 6) \newline 401 Al Si P S Cl Ar 402 403 404\item Basis Set \verb#"cc-pV(T+d)Z"# (number of atoms 6) \newline 405 Al Si P S Cl Ar 406 407 408\item Basis Set \verb#"cc-pV(Q+d)Z"# (number of atoms 6) \newline 409 Al Si P S Cl Ar 410 411\item Basis Set \verb#"cc-pV(5+d)Z"# (number of atoms 6) \newline 412 Al Si P S Cl Ar 413 414 415\item Basis Set \verb#"cc-pV(6+d)Z"# (number of atoms 6) \newline 416 Al Si P S Cl Ar 417 418 419\item Basis Set \verb#"aug-cc-pV(D+d)Z"# (number of atoms 6) \newline 420 Al Si P S Cl Ar 421 422 423\item Basis Set \verb#"aug-cc-pV(T+d)Z"# (number of atoms 6) \newline 424 Al Si P S Cl Ar 425 426 427\item Basis Set \verb#"aug-cc-pV(Q+d)Z"# (number of atoms 6) \newline 428 Al Si P S Cl Ar 429 430 431\item Basis Set \verb#"aug-cc-pV(5+d)Z"# (number of atoms 6) \newline 432 Al Si P S Cl Ar 433 434 435\item Basis Set \verb#"aug-cc-pV(6+d)Z"# (number of atoms 6) \newline 436 Al Si P S Cl Ar 437 438 439\item Basis Set \verb#"Feller Misc. CVDZ"# (number of atoms 1) \newline 440 K 441 442 443\item Basis Set \verb#"Feller Misc. CVTZ"# (number of atoms 1) \newline 444 K 445 446 447\item Basis Set \verb#"Feller Misc. CVQZ"# (number of atoms 1) \newline 448 K 449 450 451\item Basis Set \verb#"GAMESS VTZ"# (number of atoms 16) \newline 452 H Be B C N O F Ne Na Mg Al Si P S Cl Ar 453 454\item Basis Set \verb#"GAMESS PVTZ"# (number of atoms 8) \newline 455 H Be B C N O F Ne 456 457 458\item Basis Set \verb#"Partridge Uncontr. 1"# (number of atoms 36) \newline 459 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co 460 Ni Cu Zn Ga Ge As Se Br Kr Rb Sr 461 462 463\item Basis Set \verb#"Partridge Uncontr. 2"# (number of atoms 34) \newline 464 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co 465 Ni Cu Zn Ga Ge As Se Br Kr 466 467 468\item Basis Set \verb#"Partridge Uncontr. 3"# (number of atoms 28) \newline 469 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co 470 Ni Cu Zn 471 472 473\item Basis Set \verb#"Ahlrichs VDZ"# (number of atoms 36) \newline 474 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 475 Fe Co Ni Cu Zn Ga Ge As Se Br Kr 476 477 478\item Basis Set \verb#"Ahlrichs pVDZ"# (number of atoms 36) \newline 479 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 480 Fe Co Ni Cu Zn Ga Ge As Se Br Kr 481 482 483\item Basis Set \verb#"Ahlrichs VTZ"# (number of atoms 36) \newline 484 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 485 Fe Co Ni Cu Zn Ga Ge As Se Br Kr 486 487 488\item Basis Set \verb#"Ahlrichs TZV"# (number of atoms 34) \newline 489 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co 490 Ni Cu Zn Ga Ge As Se Br Kr 491 492 493\item Basis Set \verb#"Binning/Curtiss SV"# (number of atoms 6) \newline 494 Ga Ge As Se Br Kr 495 496\item Basis Set \verb#"Binning/Curtiss VTZ"# (number of atoms 6) \newline 497 Ga Ge As Se Br Kr 498 499 500\item Basis Set \verb#"Binning/Curtiss SVP"# (number of atoms 6) \newline 501 Ga Ge As Se Br Kr 502 503 504\item Basis Set \verb#"Binning/Curtiss VTZP"# (number of atoms 6) \newline 505 Ga Ge As Se Br Kr 506 507 508\item Basis Set \verb#"McLean/Chandler VTZ"# (number of atoms 8) \newline 509 Na Mg Al Si P S Cl Ar 510 511 512\item Basis Set \verb#"SV + Rydberg (Dunning-Hay)"# (number of atoms 9) \newline 513 H Li Be B C N O F Ne 514 515 516\item Basis Set \verb#"SVP + Rydberg (Dunning-Hay)"# (number of atoms 9) \newline 517 H Li Be B C N O F Ne 518 519 520\item Basis Set \verb#"SVP + Diffuse + Rydberg"# (number of atoms 9) \newline 521 H Li Be B C N O F Ne 522 523 524\item Basis Set \verb#"DZ + Rydberg (Dunning)"# (number of atoms 12) \newline 525 H B C N O F Ne Al Si P S Cl 526 527 528\item Basis Set \verb#"DZP + Rydberg (Dunning)"# (number of atoms 12) \newline 529 H B C N O F Ne Al Si P S Cl 530 531 532\item Basis Set \verb#"DZ + Double Rydberg (Dunning-Hay)"# (number of atoms 12) \newline 533 H B C N O F Ne Al Si P S Cl 534 535\item Basis Set \verb#"SV + Double Rydberg (Dunning-Hay)"# (number of atoms 9) \newline 536 H Li Be B C N O F Ne 537 538 539\item Basis Set \verb#"Wachters+f"# (number of atoms 9) \newline 540 Sc Ti V Cr Mn Fe Co Ni Cu 541 542 543\item Basis Set \verb#"Bauschlicher ANO"# (number of atoms 9) \newline 544 Sc Ti V Cr Mn Fe Co Ni Cu 545 546\item Basis Set \verb#"NASA Ames ANO"# (number of atoms 12) \newline 547 H B C N O F Ne Al P Ti Fe Ni 548 549 550\item Basis Set \verb#"NASA Ames cc-pVTZ"# (number of atoms 1) \newline 551 Ti 552 553 554\item Basis Set \verb#"NASA Ames cc-pVQZ"# (number of atoms 1) \newline 555 Ti 556 557 558\item Basis Set \verb#"NASA Ames cc-pV5Z"# (number of atoms 1) \newline 559 Ti 560 561 562\item Basis Set \verb#"NASA Ames cc-pCVTZ"# (number of atoms 1) \newline 563 Ti 564 565 566\item Basis Set \verb#"NASA Ames cc-pCVQZ"# (number of atoms 1) \newline 567 Ti 568 569 570\item Basis Set \verb#"NASA Ames cc-pCV5Z"# (number of atoms 1) \newline 571 Ti 572 573 574\item Basis Set \verb#"Sadlej pVTZ"# (number of atoms 19) \newline 575 H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I 576 577 578\item Basis Set \verb#"WTBS"# (number of atoms 84) \newline 579 He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe 580 Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb 581 Te I Xe Cs Ba La Ce Pr Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir 582 Pt Au Hg Tl Pb Bi Po At Rn 583 584\end{enumerate} 585 586Resolution of Identity (RI) fitting basis sets: 587 588\begin{enumerate} 589 590\item Basis Set \verb#"cc-pVDZ-fit2-1"# (number of atoms 10) \newline 591 H He Li Be B C N O F Ne 592 593 594\item Basis Set \verb#"cc-pVTZ-fit2-1"# (number of atoms 10) \newline 595 H He Li Be B C N O F Ne 596 597\end{enumerate} 598 599Density functional specific basis sets: 600 601\begin{enumerate} 602 603\item Basis Set \verb#"DZVP (DFT Orbital)"# (number of atoms 54) \newline 604 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 605 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 606 Sb Te I Xe 607 608\item Basis Set \verb#"DZVP2 (DFT Orbital)"# (number of atoms 25) \newline 609 H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn 610 611\item Basis Set \verb#"TZVP (DFT Orbital)"# (number of atoms 11) \newline 612 H C N O F Al Si P S Cl Ar 613 614\end{enumerate} 615 616Density functional Coulomb and Exchange fitting basis sets: 617 618\begin{enumerate} 619 620\item Basis Set \verb#"DGauss A1 DFT Coulomb Fitting"# (number of atoms 54) \newline 621 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 622 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 623 Sb Te I Xe 624 625 626\item Basis Set \verb#"DGauss A1 DFT Exchange Fitting"# (number of atoms 54) \newline 627 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 628 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 629 Sb Te I Xe 630 631\item Basis Set \verb#"DGauss A2 DFT Coulomb Fitting"# (number of atoms 28) \newline 632 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co 633 Ni Cu Zn 634 635 636\item Basis Set \verb#"DGauss A2 DFT Exchange Fitting"# (number of atoms 64) \newline 637 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co 638 Ni Cu Zn 639 640\item Basis Set \verb#"Ahlrichs Coulomb Fitting"# (number of atoms 70) \newline 641 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 642 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 643 Sb Te I Xe Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At 644 645\item Basis Set \verb#"DeMon Coulomb Fitting"# (number of atoms 54) \newline 646 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 647 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 648 Sb Te I Xe 649 650 651\end{enumerate} 652 653Effective core potentials and their respective basis sets: 654 655\begin{enumerate} 656 657\item Basis Set \verb#"Hay-Wadt MB (n+1) ECP"# (number of atoms 32) \newline 658 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La 659 Ta W Re Os Ir Pt Au 660 661 662\item ECP \verb#"Hay-Wadt MB (n+1) ECP"# (number of atoms 32) \newline 663 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La 664 Ta W Re Os Ir Pt Au 665 666 667\item Basis Set \verb#"Hay-Wadt VDZ (n+1) ECP"# (number of atoms 32) \newline 668 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La 669 Ta W Re Os Ir Pt Au 670 671 672\item ECP \verb#"Hay-Wadt VDZ (n+1) ECP"# (number of atoms 32) \newline 673 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La 674 Ta W Re Os Ir Pt Au 675 676 677\item Basis Set \verb#"LANL2DZ ECP"# (number of atoms 67) \newline 678 H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe 679 Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb 680 Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au U Np Pu 681 682 683\item ECP \verb#"LANL2DZ ECP"# (number of atoms 58) \newline 684 Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br 685 Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W 686 Re Os Ir Pt Au U Np Pu 687 688 689\item Basis Set \verb#"LANL2DZdp ECP"# (number of atoms 19) \newline 690 H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi 691 692 693\item ECP \verb#"LANL2DZdp ECP"# (number of atoms 13) \newline 694 Si P S Cl Ge As Se Sn Sb Te I Pb Bi 695 696\item Basis Set \verb#"SBKJC VDZ ECP"# (number of atoms 73) \newline 697 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 698 Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn 699 Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn 700 701 702\item ECP \verb#"SBKJC VDZ ECP"# (number of atoms 71) \newline 703 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co 704 Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te 705 I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn 706 707 708\item Basis Set \verb#"CRENBL ECP"# (number of atoms 116) \newline 709 H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe 710 Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb 711 Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os 712 Ir Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No 713 Lr Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo 714 715\item ECP \verb#"CRENBL ECP"# (number of atoms 115) \newline 716 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co 717 Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te 718 I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir 719 Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr 720 Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo 721 722 723\item Basis Set \verb#"CRENBS ECP"# (number of atoms 50) \newline 724 Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re 725 Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo 726\item ECP \verb#"CRENBS ECP"# (number of atoms 50) \newline 727 Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re 728 Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo 729 730\item Basis Set \verb#"Stuttgart RLC ECP"# (number of atoms 57) \newline 731 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr 732 Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm 733 Bk Cf Es Fm Md No Lr 734 735 736\item ECP \verb#"Stuttgart RLC ECP"# (number of atoms 57) \newline 737 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr 738 Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm 739 Bk Cf Es Fm Md No Lr 740 741\item Basis Set \verb#"Stuttgart RSC 1997 ECP"# (number of atoms 64) \newline 742 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs 743 Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th 744 Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db 745 746 747\item ECP \verb#"Stuttgart RSC 1997 ECP"# (number of atoms 64) \newline 748 K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs 749 Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th 750 Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db 751 752 753\item Basis Set \verb#"Stuttgart RSC Segmented/ECP"# (number of atoms 15) \newline 754 La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu 755 756 757\item ECP \verb#"Stuttgart RSC Segmented/ECP"# (number of atoms 15) \newline 758 La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu 759 760 761\item Basis Set \verb#"Stuttgart RSC ANO/ECP"# (number of atoms 15) \newline 762 La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu 763 764 765\item ECP \verb#"Stuttgart RSC ANO/ECP"# (number of atoms 15) \newline 766 La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu 767 768\item Basis Set \verb#"SDB-cc-pVTZ"# (number of atoms 12) \newline 769 Ga Ge As Se Br Kr In Sn Sb Te I Xe 770 771 772\item ECP \verb#"SDB-cc-pVTZ"# (number of atoms 12) \newline 773 Ga Ge As Se Br Kr In Sn Sb Te I Xe 774 775 776\item Basis Set \verb#"SDB-cc-pVQZ"# (number of atoms 12) \newline 777 Ga Ge As Se Br Kr In Sn Sb Te I Xe 778 779 780\item ECP \verb#"SDB-cc-pVQZ"# (number of atoms 12) \newline 781 Ga Ge As Se Br Kr In Sn Sb Te I Xe 782 783 784\item Basis Set \verb#"SDB-aug-cc-pVTZ"# (number of atoms 10) \newline 785 Ga Ge As Se Br In Sn Sb Te I 786 787 788\item ECP \verb#"SDB-aug-cc-pVTZ"# (number of atoms 30) \newline 789 Ga Ge As Se Br In Sn Sb Te I Ga Ge As Se Br 790 In Sn Sb Te I 791 792 793\item Basis Set \verb#"SDB-aug-cc-pVQZ"# (number of atoms 10) \newline 794 Ga Ge As Se Br In Sn Sb Te I 795 796 797\item ECP \verb#"SDB-aug-cc-pVQZ"# (number of atoms 10) \newline 798 Ga Ge As Se Br In Sn Sb Te I 799 800\end{enumerate} 801 802Douglas-Kroll (DK) all-electron basis sets: 803 804\begin{enumerate} 805 806\item Basis Set \verb#"cc-pVDZ DK"# (number of atoms 20) \newline 807 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 808 809 810\item Basis Set \verb#"cc-pVTZ DK"# (number of atoms 20) \newline 811 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 812 813 814\item Basis Set \verb#"cc-pVQZ DK"# (number of atoms 20) \newline 815 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 816 817 818\item Basis Set \verb#"cc-pV5Z DK"# (number of atoms 20) \newline 819 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 820 821\end{enumerate} 822 823Dyall's Modified Dirac (DmD) all-electron basis sets: 824 825\begin{enumerate} 826 827\item Basis Set \verb#"cc-pvdz fi sf fw"# (number of atoms 20) \newline 828 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 829 830 831\item Basis Set \verb#"cc-pvdz fi sf lc"# (number of atoms 20) \newline 832 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 833 834 835\item Basis Set \verb#"cc-pvdz fi sf sc"# (number of atoms 20) \newline 836 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 837 838 839\item Basis Set \verb#"cc-pvdz pt sf fw"# (number of atoms 20) \newline 840 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 841 842 843\item Basis Set \verb#"cc-pvdz pt sf lc"# (number of atoms 20) \newline 844 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 845 846 847\item Basis Set \verb#"cc-pvdz pt sf sc"# (number of atoms 20) \newline 848 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 849 850 851\item Basis Set \verb#"cc-pvtz fi sf fw"# (number of atoms 20) \newline 852 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 853 854 855\item Basis Set \verb#"cc-pvtz fi sf lc"# (number of atoms 20) \newline 856 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 857 858 859\item Basis Set \verb#"cc-pvtz fi sf sc"# (number of atoms 20) \newline 860 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 861 862 863\item Basis Set \verb#"cc-pvtz pt sf fw"# (number of atoms 20) \newline 864 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 865 866 867\item Basis Set \verb#"cc-pvtz pt sf lc"# (number of atoms 20) \newline 868 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 869 870 871\item Basis Set \verb#"cc-pvtz pt sf sc"# (number of atoms 20) \newline 872 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 873 874 875\item Basis Set \verb#"cc-pvqz fi sf fw"# (number of atoms 20) \newline 876 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 877 878 879\item Basis Set \verb#"cc-pvqz fi sf lc"# (number of atoms 20) \newline 880 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 881 882 883\item Basis Set \verb#"cc-pvqz fi sf sc"# (number of atoms 20) \newline 884 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 885 886 887\item Basis Set \verb#"cc-pvqz pt sf fw"# (number of atoms 20) \newline 888 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 889 890 891\item Basis Set \verb#"cc-pvqz pt sf lc"# (number of atoms 20) \newline 892 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 893 894 895\item Basis Set \verb#"cc-pvqz pt sf sc"# (number of atoms 20) \newline 896 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 897 898 899\item Basis Set \verb#"cc-pv5z fi sf fw"# (number of atoms 20) \newline 900 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 901 902 903\item Basis Set \verb#"cc-pv5z fi sf lc"# (number of atoms 20) \newline 904 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 905 906 907\item Basis Set \verb#"cc-pv5z fi sf sc"# (number of atoms 20) \newline 908 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 909 910 911\item Basis Set \verb#"cc-pv5z pt sf fw"# (number of atoms 20) \newline 912 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 913 914 915\item Basis Set \verb#"cc-pv5z pt sf lc"# (number of atoms 20) \newline 916 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 917 918 919\item Basis Set \verb#"cc-pv5z pt sf sc"# (number of atoms 20) \newline 920 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 921 922 923\end{enumerate} 924 925Polarization functions: 926 927\begin{enumerate} 928 929\item Basis Set \verb#"STO-3G* Polarization"# (number of atoms 8) \newline 930 Na Mg Al Si P S Cl Ar 931 932 933\item Basis Set \verb#"3-21G* Polarization"# (number of atoms 8) \newline 934 Na Mg Al Si P S Cl Ar 935 936 937\item Basis Set \verb#"6-31G* Polarization"# (number of atoms 27) \newline 938 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Co Ni 939 Cu Zn 940 941 942\item Basis Set \verb#"6-31G** Polarization"# (number of atoms 29) \newline 943 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 944 Co Ni Cu Zn 945 946 947\item Basis Set \verb#"6-311G* Polarization"# (number of atoms 23) \newline 948 Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I 949 950 951\item Basis Set \verb#"6-311G** Polarization"# (number of atoms 25) \newline 952 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I 953 954 955\item Basis Set \verb#"Pople (2d,2p) Polarization"# (number of atoms 26) \newline 956 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br 957 Kr 958 959\item Basis Set \verb#"Pople (2df,2pd) Polarization"# (number of atoms 12) \newline 960 H He Li Be B C N O F Ne K Ca 961 962 963\item Basis Set \verb#"Pople (3df,3pd) Polarization"# (number of atoms 18) \newline 964 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar 965 966\item Basis Set \verb#"HONDO7 Polarization"# (number of atoms 17) \newline 967 H He Be B C N O F Ne Na Mg Al Si P S Cl Ar 968 969\item Basis Set \verb#"Huzinaga Polarization"# (number of atoms 22) \newline 970 K Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Tl Pb Bi Po At Rn 971 972\item Basis Set \verb#"DHMS Polarization"# (number of atoms 15) \newline 973 H He Li Be B C N O F Ne Al Si P S Cl 974 975\item Basis Set \verb#"Binning-Curtiss (1d) Polarization"# (number of atoms 6) \newline 976 Ga Ge As Se Br Kr 977 978 979\item Basis Set \verb#"Binning-Curtiss (df) Polarization"# (number of atoms 6) \newline 980 Ga Ge As Se Br Kr 981 982 983\item Basis Set \verb#"Ahlrichs Polarization"# (number of atoms 36) \newline 984 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn 985 Fe Co Ni Cu Zn Ga Ge As Se Br Kr 986 987 988\item Basis Set \verb#"Glendening Polarization"# (number of atoms 3) \newline 989 K Rb Cs 990 991 992\item Basis Set \verb#"Blaudeau Polarization"# (number of atoms 2) \newline 993 K Ca 994 995\item Basis Set \verb#"LANL2DZdp ECP Polarization"# (number of atoms 19) \newline 996 H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi 997 998\item Basis Set \verb#"Dunning-Hay Rydberg"# (number of atoms 12) \newline 999 B C N O F Ne Al Si P S Cl Ar 1000 1001 1002\item Basis Set \verb#"Dunning-Hay Double Rydberg"# (number of atoms 12) \newline 1003 B C N O F Ne Al Si P S Cl Ar 1004 1005\end{enumerate} 1006 1007Diffuse functions: 1008 1009\begin{enumerate} 1010 1011\item Basis Set \verb#"Pople-style Diffuse"# (number of atoms 19) \newline 1012 H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca 1013 1014\item Basis Set \verb#"Dunning-Hay Diffuse"# (number of atoms 9) \newline 1015 H Li Be B C N O F Ne 1016 1017 1018\item Basis Set \verb#"aug-cc-pVDZ Diffuse"# (number of atoms 24) \newline 1019 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 1020 1021 1022\item Basis Set \verb#"aug-cc-pVTZ Diffuse"# (number of atoms 23) \newline 1023 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br 1024 1025 1026\item Basis Set \verb#"aug-cc-pVQZ Diffuse"# (number of atoms 24) \newline 1027 H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr 1028 1029 1030\item Basis Set \verb#"aug-cc-pV5Z Diffuse"# (number of atoms 20) \newline 1031 H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr 1032 1033 1034\item Basis Set \verb#"aug-cc-pV6Z Diffuse"# (number of atoms 14) \newline 1035 H He B C N O F Ne Al Si P S Cl Ar 1036 1037 1038\item Basis Set \verb#"d-aug-cc-pVDZ Diffuse"# (number of atoms 8) \newline 1039 H He B C N O F Ne 1040 1041 1042\item Basis Set \verb#"d-aug-cc-pVTZ Diffuse"# (number of atoms 8) \newline 1043 H He B C N O F Ne 1044 1045 1046\item Basis Set \verb#"d-aug-cc-pVQZ Diffuse"# (number of atoms 8) \newline 1047 H He B C N O F Ne 1048 1049\item Basis Set \verb#"d-aug-cc-pV5Z Diffuse"# (number of atoms 8) \newline 1050 H He B C N O F Ne 1051 1052 1053\item Basis Set \verb#"d-aug-cc-pV6Z Diffuse"# (number of atoms 5) \newline 1054 H B C N O 1055 1056\item Basis Set \verb#"aug-cc-pV(D+d)Z Diffuse"# (number of atoms 6) \newline 1057 Al Si P S Cl Ar 1058 1059 1060\item Basis Set \verb#"aug-cc-pV(T+d)Z Diffuse"# (number of atoms 6) \newline 1061 Al Si P S Cl Ar 1062 1063 1064\item Basis Set \verb#"aug-cc-pV(Q+d)Z Diffuse"# (number of atoms 6) \newline 1065 Al Si P S Cl Ar 1066 1067 1068\item Basis Set \verb#"aug-cc-pV(5+d)Z Diffuse"# (number of atoms 6) \newline 1069 Al Si P S Cl Ar 1070 1071 1072\item Basis Set \verb#"aug-cc-pV(6+d)Z Diffuse"# (number of atoms 6) \newline 1073 Al Si P S Cl Ar 1074 1075 1076\item Basis Set \verb#"SDB-aug-cc-pVTZ Diffuse"# (number of atoms 10) \newline 1077 Ga Ge As Se Br In Sn Sb Te I 1078 1079 1080\item Basis Set \verb#"SDB-aug-cc-pVQZ Diffuse"# (number of atoms 10) \newline 1081 Ga Ge As Se Br In Sn Sb Te I 1082 1083\end{enumerate} 1084 1085Core-valence functions: 1086 1087\begin{enumerate} 1088 1089\item Basis Set \verb#"Core/val. Functions (cc-pCVDZ)"# (number of atoms 12) \newline 1090 Li Be B C N O F Ne Na Mg Si Cl 1091 1092 1093\item Basis Set \verb#"Core/val. Functions (cc-pCVTZ)"# (number of atoms 13) \newline 1094 Li Be B C N O F Ne Na Mg Si P Cl 1095 1096 1097\item Basis Set \verb#"Core/val. Functions (cc-pCVQZ)"# (number of atoms 13) \newline 1098 Li Be B C N O F Ne Na Mg Si P Cl 1099 1100 1101\item Basis Set \verb#"Core/val. Functions (cc-pCV5Z)"# (number of atoms 8) \newline 1102 B C N O F Ne Na Mg 1103 1104 1105\item Basis Set \verb#"Core/val. Functions (cc-pCV6Z)"# (number of atoms 1) \newline 1106 O 1107 1108\end{enumerate} 1109 1110\fussy 1111 1112 1113