Coupled cluster method with first‐order correlation orbitals versus multireference configuration interaction method. Accurate calculations for HF, H 2 O, and NH 3 | Zendy

Adamowicz Ludwik | Zendy

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research