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Coupled cluster method with first‐order correlation orbitals versus multireference configuration interaction method. Accurate calculations for HF, H 2 O, and NH 3
Author(s) -
Adamowicz Ludwik
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100710
Subject(s) - coupled cluster , atomic orbital , gaussian , basis (linear algebra) , cluster (spacecraft) , electronic correlation , ab initio , atomic physics , correlation , molecular orbital , sto ng basis sets , configuration interaction , chemistry , computational chemistry , physics , complete active space , molecule , mathematics , quantum mechanics , computer science , excited state , geometry , programming language , electron
This article shows that with our Hylleras‐functional based method 1 for generating correlation orbitals, we can determine electronic structures for small polyatomic systems very accurately. The procedure is ab initio , uses conventional Gaussian basis sets, and solves the electronic Schrödinger equation with the coupled cluster method. A comparison is made with MRCI results obtained in equivalent basis sets for the HF, H 2 O, and NH 3 molecules.