Published September 2019 | Version v1
Journal article

Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions

  • 1. Department of Chemistry, Birla Institute of Technology and Science, Pilani, Rajasthan, 333031 (India)

Description

We present dipole moments and dipole polarizabilities of doublet radicals computed analytically using constrained variational approach (CVA) based Fock-space (FS) multi-reference (MR) coupled-cluster (CC) method with single and double substitutions (SD) after Cholesky decomposition (CD) of electron repulsion integrals (ERI's) in molecular orbital (MO) basis. We present our results computed with CD tolerance of 10-1,10-2 and 10-3 and test their accuracy by comparing them with the ones obtained by the conventional CVA-FSMRCCSD.

Additional details

Identifiers

DOI
10.1016/j.cplett.2019.06.004;
PII
S0009261419304671;

Publishing Information

Journal Title
Chemical Physics Letters
Journal Volume
730
Journal Page Range
p. 234-238
ISSN
0009-2614
CODEN
CHPLBC

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
55101299
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
DIPOLE MOMENTS; DIPOLES; ELECTRONS; POLARIZABILITY; RADICALS; VARIATIONAL METHODS
Descriptors DEC
CALCULATION METHODS; ELECTRICAL PROPERTIES; ELEMENTARY PARTICLES; FERMIONS; LEPTONS; MULTIPOLES; PHYSICAL PROPERTIES

Optional Information

Copyright
Copyright (c) 2019 Elsevier B.V. All rights reserved.