/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/abacus/ |
H A D | herbas.F | 121 ANO = .FALSE. 150 ANO = .TRUE. 332 ANO = .TRUE. 336 ANO = .TRUE. 340 ANO = .TRUE. 344 ANO = .TRUE. 378 WRITE(LUPRI,*) 'ANO =',ANO 424 IF (ANO .OR. SADLEJ) THEN 541 IF (ANO) WRITE(LUPRI,'(/A/A)') 729 LOGICAL ANO, SADLEJ, POLFUN, UNCONT [all …]
|
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-rel/ |
H A D | h2o-2.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o-1.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o-5.inp | 55 BASIS_SET DZ-ANO 59 BASIS_SET DZ-ANO
|
H A D | h2o-4.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o-3.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-rel/ |
H A D | h2o-1.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o-2.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o-4.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
H A D | h2o-5.inp | 55 BASIS_SET DZ-ANO 59 BASIS_SET DZ-ANO
|
H A D | h2o-3.inp | 50 BASIS_SET DZ-ANO 54 BASIS_SET DZ-ANO
|
/dports/science/mpqc/mpqc-2.3.1/lib/basis/ |
H A D | nasa_ames_ano.kv | 1 %BASIS "NASA Ames ANO" SPHERICAL 9 hydrogen: "NASA Ames ANO": [ 46 boron: "NASA Ames ANO": [ 98 carbon: "NASA Ames ANO": [ 150 nitrogen: "NASA Ames ANO": [ 202 oxygen: "NASA Ames ANO": [ 254 fluorine: "NASA Ames ANO": [ 306 neon: "NASA Ames ANO": [ 358 aluminum: "NASA Ames ANO": [ 562 iron: "NASA Ames ANO": [ [all …]
|
/dports/science/gabedit/GabeditSrc251_300720/utils/MPQC/ |
H A D | mpqcBasis | 43 H NASA#Ames#ANO 194 B NASA#Ames#ANO 244 C NASA#Ames#ANO 294 N NASA#Ames#ANO 344 O NASA#Ames#ANO 394 F NASA#Ames#ANO 442 Ne NASA#Ames#ANO 523 Al NASA#Ames#ANO 593 P NASA#Ames#ANO 723 Ti NASA#Ames#ANO [all …]
|
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/ |
H A D | benchmark.rst | 19 .. Basis cc-pVTZ ANO-Roos-TZ 44 Basis 6-31G** cc-pVTZ ANO-Roos-TZ
|
/dports/science/openbabel/openbabel-3.1.1/test/pdb_ligands_sdf/ |
H A D | 2ano_817.sdf | 3 Coordinates from PDB:2ANO:A:400 Model:1 without hydrogens 85 2ANO
|
/dports/editors/yudit/yudit-3.0.7/mytool/kmap/ |
H A D | GreekMonotonic.kmap | 20 // The Greek ANO TELEIA (0x0387), follows again the kikbd conventions as well 50 "Q=0x003A", // COLON [GREEK EPEXIGIMATIKA OR ANO & KATO TELEIA - DEFINITION MISSING FROM UNICODE] 52 ";.=0x0387", // GREEK ANO TELEIA 53 "W=0x0387", // GREEK ANO TELEIA 152 // ";.=0x0387", // GREEK ANO TELEIA {ALTERNATIVE INPUT} 208 ";.=0x0387", // GREEK ANO TELEIA (KDE/kikbd/Xinput standard) 209 "W=0x0387", // GREEK ANO TELEIA (Emacs standard)
|
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries.bse/ |
H A D | ano-rcc-mb | 3 # ANO-RCC-MB version number 1 4 # Description: ANO-RCC-MB 36 # ANO-RCC-MB basis (truncated form of ANO-RCC) 40 # ANO-RCC-MB basis (truncated form of ANO-RCC) 44 # ANO-RCC-MB basis (truncated form of ANO-RCC) 48 # ANO-RCC-MB basis (truncated form of ANO-RCC) 52 # ANO-RCC-MB basis (truncated form of ANO-RCC) 56 # ANO-RCC-MB basis (truncated form of ANO-RCC) 80 # New Relativistic ANO Basis Sets for Transition Metal Atoms 87 # New relativistic ANO basis sets for actinide atoms [all …]
|
H A D | ano-rcc-vdz | 3 # ANO-RCC-VDZ version number 1 4 # Description: ANO-RCC-VDZ 36 # ANO-RCC-VDZ basis (truncated form of ANO-RCC) 40 # ANO-RCC-VDZ basis (truncated form of ANO-RCC) 44 # ANO-RCC-VDZ basis (truncated form of ANO-RCC) 48 # ANO-RCC-VDZ basis (truncated form of ANO-RCC) 52 # ANO-RCC-VDZ basis (truncated form of ANO-RCC) 56 # ANO-RCC-VDZ basis (truncated form of ANO-RCC) 80 # New Relativistic ANO Basis Sets for Transition Metal Atoms 87 # New relativistic ANO basis sets for actinide atoms [all …]
|
H A D | ano-rcc-vdzp | 3 # ANO-RCC-VDZP version number 1 4 # Description: ANO-RCC-VDZP 36 # ANO-RCC-VDZP basis (truncated form of ANO-RCC) 40 # ANO-RCC-VDZP basis (truncated form of ANO-RCC) 44 # ANO-RCC-VDZP basis (truncated form of ANO-RCC) 48 # ANO-RCC-VDZP basis (truncated form of ANO-RCC) 52 # ANO-RCC-VDZP basis (truncated form of ANO-RCC) 56 # ANO-RCC-VDZP basis (truncated form of ANO-RCC) 80 # New Relativistic ANO Basis Sets for Transition Metal Atoms 87 # New relativistic ANO basis sets for actinide atoms [all …]
|
/dports/science/ergo/ergo-3.8/basis/ |
H A D | Makefile.am | 29 Almlof-Taylor-ANO \ 95 NASA-Ames-ANO \
|
/dports/mail/panda-imap/panda-imap-7905901/src/imapd/ |
H A D | Makefile | 32 ANO=$(PREFIX)/etc/anonymous.newsgroups macro
|
/dports/mail/imap-uw/imap-2007f/src/imapd/ |
H A D | Makefile | 31 ANO=$(PREFIX)/etc/anonymous.newsgroups macro
|
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/Doc/ |
H A D | Molecule.tex | 32 (ANO) basis sets\index{ANO basis set}\index{basis set!ANO} 162 ANO or NQvD sets. 546 when using the ANO\index{ANO basis set}\index{basis set!ANO} or 622 This input will give a [3s2p0d0f] ANO basis set\index{ANO basis set}\index{basis set!ANO} 628 Note that the number of contracted functions in the ANO\index{ANO basis set}\index{basis set!ANO} 950 \multicolumn{3}{l}{\bf{\emph{ANO basis sets\index{basis!ANO} -- see Sec.~\ref{sec:molbasis}.}}} \\ 952 Almlof-Taylor-ANO & H--Ne & \cite{japrtjcp86} Almlof and Taylor ANO \\ 955 ano-1 & H--Ne & \cite{powpambortca77} Roos Augmented ANO\\ 958 ano-4 & H--Kr & \cite{kpbdpowbortca90} Roos ANO\\ 1042 stuttgart\_rsc\_ano\_ecp & La-Lu & Stuttgart RSC ANO/ECP\\ [all …]
|