Valence bond codes
Encyclopedia
VB computer programs for modern valence bond calculations
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Note that several other programs, as well as some of those above, can do Goddard's
Generalized Valence Bond
(GVB) methods. GAMESS (US)
does this either without the VB2000 interface or with it.
Modern valence bond theory
Modern valence bond theory is the term used to describe applications of valence bond theory with computer programs that are competitive in accuracy and economy with programs for the Hartree-Fock method and other molecular orbital based methods. The latter methods dominated quantum chemistry from...
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- CRUNCH is by Gordon A. Gallup and his group.
- GAMESS (UK)GAMESS (UK)GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code split in 1981 into GAMESS and GAMESS variants, which now differ significantly...
includes calculation of VB wave functions by the TURTLE code, due to J.H. van Lenthe. - GAMESS (US)GAMESS (US)GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,...
has links to interface VB2000, and XMVB. - MOLPROMOLPROMOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and Hans-Joachim Werner at Universität Stuttgart in collaboration with other authors....
includes code by David L. Cooper for generating Spin Coupled VB wave functions from CASSCF calculations. - VB2000 version 2.5 (released on September, 2010) by Jiabo Li, Brian Duke and Roy McWeenyRoy McWeenyRoy McWeeny, born May 19, 1924 in Bradford, Yorkshire, England, is a physicist and academic.His first degree is in Physics from the University of Leeds...
allows an efficient use of Group Function theory, whereby different groups can be handled by different methods (VB or Hartree-Fock). General VB, spin-coupled VB and CASVB calculations are possible). It can be interfaced to both GAMESS(US) and GAUSSIAN. WinGAMESS , the Windows version of GAMESS (US), has the latest version of VB2000 built-in. - XMVB (previously known as XIAMEN) by Lingchun Song, Yirong Mo, Qianer Zhang and Wei Wu. This allows several VB methods, including breathing orbital VB. The code now interfaces to GAMESS(US) in a similar manner to VB2000. Earlier versions interfaced to GAUSSIAN 98.
Note that several other programs, as well as some of those above, can do Goddard's
William A. Goddard, III
William Andrew Goddard III is the Charles and Mary Ferkel Professor of Chemistry and Applied Physics, and Director, Materials and Process Simulation Center at the California Institute of Technology. He obtained his B.S. from the University of California, Los Angeles, in 1960 and his Ph.D...
Generalized Valence Bond
Generalized valence bond
The generalized valence bond method is one of the simplest and oldest valence bond method that uses flexible orbitals in the general way used by modern valence bond theory. The method was developed by the group of William A...
(GVB) methods. GAMESS (US)
GAMESS (US)
GAMESS is a computational chemistry software program that stands for General Atomic and Molecular Electronic Structure System. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS and GAMESS variants,...
does this either without the VB2000 interface or with it.