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
Creators
- 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 and 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.