Valence bond codes

From Wikipedia, the free encyclopedia

VB computer programs for modern valence bond calculations:-

• CRUNCH is by Gordon A. Gallup and his group.

• GAMESS (UK) includes calculation of VB wave functions by the TURTLE code, due to J.H. van Lenthe.

• GAMESS (US) has links to interface VB2000, as does GAUSSIAN.

• MOLPRO includes code by David L. Cooper for generating Spin Coupled VB wave functions from CASSCF calculations.

• VB2000 version 1.8 by Jiabo Li, Brian Duke and Roy McWeeny 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.

• XIAMEN this is sometimes known as XMVB. This allows several VB methods, including breathing orbital VB.

Note that several other programs, as well as some of those above, can do Goddard's Generalized Valence Bond (GVB) methods including GAMESS (US).

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