Premium
The optimized‐basis‐set multiconfiguration spin‐coupled method for the ab initio calculation of atomic and molecular electronic wave functions
Author(s) -
Penotti Fabio E.
Publication year - 1993
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.560460404
Subject(s) - wave function , basis set , ab initio , generalization , exponential function , basis (linear algebra) , basis function , electronic structure , set (abstract data type) , energy minimization , chemistry , yield (engineering) , spin (aerodynamics) , minification , atomic physics , quantum mechanics , computational chemistry , physics , mathematics , mathematical analysis , computer science , mathematical optimization , density functional theory , geometry , programming language , thermodynamics
An ab initio method for the calculation of atomic and molecular electronic wave functions is presented. The “Optimized‐Basis‐Set Multiconfiguration Spin‐Coupled” ( OBS – MCSC ) method may be viewed either as a multiconfiguration generalization of the spin‐coupled approach or as a nonorthogonal variant of the MCSCF method. In addition, the OBS – MCSC method optimizes the basis‐set exponential parameters simultaneously with all other variational parameters, through a second‐derivative minimization procedure. Explicit analytic expressions for the required first and second derivatives of the energy with respect to all variational parameters are obtained. Test calculations prove the capability of the method to yield compact yet accurate electronic wave functions.© 1993 John Wiley & Sons, Inc.