Skip to main content

A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal

Alfredsson, Maria, Ojamae, Lars, Hermansson, Kersti (1996) A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal. International Journal of Quantum Chemistry, 60 (3). pp. 767-777. ISSN 0020-7608. (doi:10.1002/(SICI)1097-461X(1996)60:3<767::AID-QUA5>3.0.CO;2-V) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:26106)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://dx.doi.org/10.1002/(SICI)1097-461X(1996)60:...

Abstract

A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dipole moment derivatives, and harmonic

different DFT levels for the HCN dimer and the periodic HCN crystal.

CRYSTAL92, which routinely allows an a posteriori electron-correlation

correlation-only functionals. Here, we have gone beyond this procedure

the structure optimization, i.e., after each CRYSTAL92 Hartree-Fock

applied. In a similar manner, we optimized the crystal structure at the

MP2 correction was performed by summing the MP2 pair contributions from

parameters are best reproduced at the Hartree-Fock and the

MP2 method and the HF + P91, HF + LDA, and HF + VWN methods give

lattice energy. The (HCN), dimer properties are best reproduced at the

BHHLYP methods. (C) 1996 John Wiley &amp; Sons, Inc.

Item Type: Article
DOI/Identification number: 10.1002/(SICI)1097-461X(1996)60:3<767::AID-QUA5>3.0.CO;2-V
Subjects: Q Science
Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Maria Alfredsson
Date Deposited: 04 Dec 2010 23:32 UTC
Last Modified: 06 May 2020 03:06 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/26106 (The current URI for this page, for reference purposes)
Alfredsson, Maria: https://orcid.org/0000-0002-2843-1641
  • Depositors only (login required):