DIAGRAMMATIC VIBRATIONAL COUPLED-CLUSTER

Faucheaux, Jacob A.

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https://hdl.handle.net/2142/79118 Copy

Description

Title

DIAGRAMMATIC VIBRATIONAL COUPLED-CLUSTER

Author(s)

Faucheaux, Jacob A.

Contributor(s)

Hirata, So

Issue Date

25-Jun-15

Keyword(s)

Vibrational structure/frequencies

Date of Ingest

2016-01-05T20:01:35Z

Abstract

A diagrammatic vibrational coupled-cluster method for calculation of zero-point energies and an equation-of-motion coupled-cluster method for calculation of anharmonic vibrational frequencies are developed. The methods, which we refer to as XVCC and EOM-XVCC respectively, rely on the size-extensive vibrational self-consistient field (XVSCF) method for reference wave functions. The methods retain the efficiency advantages of XVSCF making them suitable for applications to large molecules and solids, while they are numerically shown to accurately predict zero-point energies and frequencies of small molecules as well. In particular, EOM-XVCC is shown to perform well for modes which undergo Fermi resonance where traditional perturbative methods fail. Rules for the systematic generation and interpretation of the XVCC and EOM-XVCC diagrams to any order are presented.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

English

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http://hdl.handle.net/2142/79118

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