Valence bond (VB) computer programs for modern valence bond calculations:-[1]
CRUNCH, by Gordon A. Gallup and his group.[1]
GAMESS (UK), includes calculation of VB wave functions by the TURTLE code, due to J.H. van Lenthe.[2]
GAMESS (US), has links to interface VB2000, and XMVB.
MOLPRO and MOLCAS include code by David L. Cooper for generating Spin Coupled VB wave functions from CASSCF calculations.
VB2000 version 3.0 (released, 2022), by Jiabo Li , Brian Duke, David W. O. de Sousa, Rodrigo S. Bitzer 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.[3] 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[3]. 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.[4][5] 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 (GVB) methods. GAMESS (US) does this either without the VB2000 interface or with it.
^Gallup, Gordan A. (2002). Valence Bond Methods - Theory and applications. Cambridge: Cambridge University Press. ISBN 978-0-521-80392-2.
^van Lenthe, J. H.; Dijkstra, F.; Havenith, R. W. A. TURTLE - A gradient VBSCF Program Theory and Studies of Aromaticity. In Theoretical and Computational Chemistry: Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002; Vol. 10; pp 79--116.
^ abLi, Jiabo; McWeeny, Roy (2002). "VB2000: Pushing valence bond theory to new limits". International Journal of Quantum Chemistry. 89 (4): 208–216. doi:10.1002/qua.10293.
^Song, Lingchun; Mo, Yirong; Qianer, Zhang; Wu, Wei (1969). "XMVB: A program for ab initio nonorthogonal valence bond computations". Journal of Computational Chemistry. 17 (2): 197–204. doi:10.1080/00268976900100941.
^Zhenhua, Chen; Ying, First; Chen, Xun; Song, Jingshuai; Su, Peifeng; Song, Lingchun; Mo, Yirong; Qianer, Zhang; Wu, Wei (2015). "XMVB 2.0: A new version of Xiamen valence bond program". International Journal of Quantum Chemistry. 115 (11): 731–737. doi:10.1002/qua.24855.
and 18 Related for: Valence bond programs information
Valencebond (VB) computer programs for modern valencebond calculations:-[1] CRUNCH, by Gordon A. Gallup and his group. GAMESS (UK), includes calculation...
the noted 1952 book Valence, this period marks the start of "modern valencebond theory", as contrasted with older valencebond theories, which are essentially...
Modern valencebond theory is the application of valencebond theory (VBT) with computer programs that are competitive in accuracy and economy, with programs...
generalized valencebond (GVB) is a method in valencebond theory that uses flexible orbitals in the general way used by modern valencebond theory. The...
bonds in valencebond theory. For example, in a carbon atom which forms four single bonds, the valence-shell s orbital combines with three valence-shell...
one unified bonding model. Instead, several traditional and advanced bonding models such as simple Lewis and VSEPR structure, valencebond theory, molecular...
(HF) models to the Schrödinger equation. Molecular orbital theory and valencebond theory are the foundational theories of quantum chemistry. In the LCAO...
for the bonding of hypervalent species, the energetic contribution of an expanded octet structure is also not null. In this modern valencebond theory...
multiple atoms combine chemically into a molecule by forming a valence chemical bond, the electrons' locations are determined by the molecule as a whole...
been proposed. Current VB approaches are:- Generalized valencebond (GVB) Modern valencebond theory (MVBT) A method that avoids making the variational...
the valence bonds must be allowed, leading to a ground state consisting of a superposition of many different partitionings of spins into valence bonds...
together in molecules or crystals. In many simple compounds, valencebond theory, the Valence Shell Electron Pair Repulsion model (VSEPR), and the concept...
intensity Valence band of the electrons in a (semiconducting) solid Valencebond theory, a theory that uses quantum methods to explain chemical bonding Van...
octet. Ionic bonding occurs when valence electrons are completely transferred between elements. Opposite to covalent bonding, this chemical bond creates two...
number of interaction partners, which can be interpreted as a kind of valence. The number of Hydrogen bonds formed between molecules is equal to the...
Global Information