Lines Matching refs:of
14 Dalton is an experimental code for the evaluation of molecular
16 The authors accept no responsibility for the performance of
17 the code or for the correctness of the results.
21 the written permission of the authors or their representatives.
26 the appropriate citations would be both of:
62 Celestino Angeli, University of Ferrara, Italy (NEVPT2)
64 …Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, s…
65 …Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execu…
66 Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
69 Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
70 Sonia Coriani, Technical Univ. of Denmark, Denmark (CC module, MCD in RESPONS)
71 Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
72 Paal Dahle, University of Oslo, Norway (Parallelization)
74 Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
76 …Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, para…
78 Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
80 Heike Fliegl, University of Oslo, Norway (CCSD(R12))
81 Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
82 Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
86 Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
87 …Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, …
88 …Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected o…
89 …Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modu…
90 Alf Christian Hennum, University of Oslo, Norway (Parity violation)
91 …Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS…
93 Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
94 Maria Francesca Iozzi, University of Oslo, Norway (RPA)
96 Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
97 …Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABAC…
98 …Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS mod…
100 Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
102 …Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integr…
107 …Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, …
108 Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
109 Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
110 Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
111 …Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects o…
112 Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
115 Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
118 …Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, …
120 Martin J. Packer, University of Sheffield, UK (SOPPA)
122 Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
123 Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
124 …Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constant…
127 …Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABAC…
128 …Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic prope…
130 …Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integr…
131 …Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposi…
133 …Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOS…
137 …Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable e…
138 …Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding m…
139 K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
140 …Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, int…
141 Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
142 David P. Tew, University of Bristol, England (CCSD(R12))
186 Content of the .dal input file
210 Content of the .mol file
240 *************** Output of molecule and basis set information ***************
256 Number of symmetry independent centers: 1
257 Number of basis sets to read; 2
264 Number of symmetry independent centers: 1
265 Number of basis sets to read; 2
285 Center-of-mass coordinates (a.u.): 0.332300 0.000000 0.000000
286 Center-of-mass coordinates (Angs): 0.175846 0.000000 0.000000
292 Number of atom types : 2
293 Total number of atoms: 2
311 Total number of coordinates: 6
341 Principal moments of inertia (u*A**2) and principal axes
379 Calculation of one- and two-electron Hamiltonian integrals.
381 Center of mass (bohr): 0.332299977030 0.000000000000 0.000000000000
414 HERMIT - Number of two-electron integrals written: 21 (100.0% )
419 HERMIT - Number of two-electron integrals written: 21 (100.0% )
427 | End of Integral Section (HERMIT) |
441 Number of Huckel orbitals each symmetry: 6
451 HUCDRV: reduced number of huckel orbitals in sym 1 from 6 to 3
478 @ Number of closed shell electrons 4
479 @ Number of electrons in active shells 0
480 @ Total charge of the molecule 0
483 @ Total number of symmetries 1 (point group: C1 )
499 @ Total number of orbitals 3 | 3
500 @ Number of basis functions 3 | 3
504 @ Number of configurations 1
505 @ Number of orbital rotations 2
507 @ Total number of variables 3
509 Maximum number of Fock iterations 0
510 Maximum number of DIIS iterations 60
511 Maximum number of QC-SCF iterations 60
516 ***** DIIS acceleration of SCF iterations *****
532 Number of points: 89
543 Number of points: 77
546 Number of grid points in quadrature: 36344 (100.0%)
610 Number of electrons : 4
634 @ Total charge of molecule: 0
667 | End of Wave Function Section (SIRIUS) |
695 Default : Using Fock type decoupling of the two-electron density matrix :
696 Add DV*(FC+FV) instead of DV*FC to E[2] approximate orbital diagonal
699 Max dimension of reduced space. MAXRM = 2000
709 Maximum number of iterations for eigenval.eqs. : MAXITP = 60
710 Threshold for convergence of eigenvalue eqs. : THCPP = 1.000D-03
727 ----- Symmetry of excitation/property operator(s) 1 ( A )
730 Number of excitations of this symmetry 3
731 Number of response properties of this symmetry 0
732 Number of C6/C8 properties of this symmetry 0
739 Total number of variables. KZVAR : 2
741 ** RSPVAR ** Number of PP start vectors 3
742 exceeds the maximum number of variables 2
743 Number of start vectors reset to number of variables
766 Convergence of RSP solution vectors, threshold = 1.00D-03
768 (dimension of paired reduced space: 4)
769 RSP solution vector no. 1; norm of residual 6.05D-16
770 RSP solution vector no. 2; norm of residual 1.21D-15
792 (only scaled elements abs greater than 10.00 % of max abs value)
842 (only scaled elements abs greater than 10.00 % of max abs value)
888 | End of Dynamic Property Section (RESPONS) |