Valence bond (VB) computer programs for
modern valence bond calculations:-
* CRUNCH, by Gordon A. Gallup and his group.
*
GAMESS (UK)
General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US) variants, which now differ significantly. Many of the ...
, includes calculation of VB
wave function
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system. The wave function is a complex-valued probability amplitude, and the probabilities for the possible results of measurements ...
s by the TURTLE code, due to J.H. van Lenthe.
*
GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, t ...
, has links to interface VB2000, and XMVB.
*
MOLPRO
MOLPRO 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.
The emphas ...
and
MOLCAS include code by David L. Cooper for generating Spin Coupled VB wave functions from
CASSCF calculations.
* VB2000 version 2.7 (released, 2014), by Jiabo Li, Brian Duke and
Roy McWeeny allows the use of Group Function theory, whereby different groups can be handled by different methods (VB or
Hartree–Fock). Many types of VB, including spin-coupled VB, and CASVB calculations are possible.
It is part of the GAMESS (US) release and can be compiled into the GAMESS(US) executable. There is a more limited stand-alone program. Earlier versions were interfaced to GAUSSIAN.
* 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 Generalized Valence Bond
The generalized valence bond (GVB) is a method in valence bond theory that uses flexible orbitals in the general way used by modern valence bond theory. The method was developed by the group of William A. Goddard, III around 1970.
Theory
The gene ...
(GVB) methods. GAMESS (US) does this either without the VB2000 interface or with it.
See also
*
Quantum chemistry computer programs
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DF ...
References
Computational chemistry software
Quantum chemistry
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