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Electronic structure of molecules by the numerical generalized‐valence‐bond wave functions
Author(s) -
Kotochigova S.,
Tupitsyn I.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560835
Subject(s) - basis set , wave function , generalized valence bond , valence (chemistry) , electronic structure , chemistry , excited state , molecule , valence bond theory , atomic physics , basis function , basis (linear algebra) , modern valence bond theory , quantum mechanics , computational chemistry , physics , molecular orbital , mathematics , linear combination of atomic orbitals , geometry
The generalized valence bond method is extended for use in electronic structure calculations of two‐atomic molecules made up of the heavy atoms. By applying a purely numerical Hartree–Fock ( HF ) or Dirac–Hartree–Fock ( DHF ) basis set, we were able to efficiently produce the potential curves for a large range of the interatomic distances. The configuration interaction and nonorthogonal basis sets are used to obtain an accurate solution for the realistic molecular systems. Adaptation for parallelism allows the simulation to be partitioned and carried out on the coupled multiprocessor network (SP‐2) at the NIST. Calculations have been performed for Na 2 and In 2 quasi‐molecules in excited states. © 1995 John Wiley & Sons, Inc.