Please use this identifier to cite or link to this item: https://doi.org/10.1039/c3cp51055g
Title: Computational study of molecular properties with dual basis sets
Authors: Chwee, T.S.
Lim, G.S.
Fan, W.Y. 
Sullivan, M.B.
Issue Date: 21-Oct-2013
Source: Chwee, T.S., Lim, G.S., Fan, W.Y., Sullivan, M.B. (2013-10-21). Computational study of molecular properties with dual basis sets. Physical Chemistry Chemical Physics 15 (39) : 16566-16573. ScholarBank@NUS Repository. https://doi.org/10.1039/c3cp51055g
Abstract: We have studied the performance of dual basis (DB) sets for the evaluation of molecular properties via second order Møller-Plesset perturbation theory (MP2). In addition to savings derived from using a trimmed basis set for the underlying Hartree-Fock (HF) calculation, we pursued a systematic truncation of the virtual subspace for further reductions in computational overhead during the post-HF step. Calculated total energies and molecular properties within the DB framework without virtual space truncation are generally in excellent agreement with full basis calculations. When aug-cc-pV5Z is used as the parent basis, mean absolute error for DB-HF (DB-MP2) total energies of molecules within our test set is 9.7 × 10-5 au (8.0 × 10-5 au) while mean absolute relative errors for static electrical response properties like dipole moments, isotropic dipole polarizabilities and polarizability anisotropies are 0.15% (0.14%), 0.56% (0.72%), and 0.76% (0.83%) respectively. When DB is coupled with virtual space truncation at the MP2 level, the corresponding errors are larger but still within 2% of full basis values. © 2013 The Owner Societies.
Source Title: Physical Chemistry Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/93348
ISSN: 14639076
DOI: 10.1039/c3cp51055g
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.

Page view(s)

23
checked on Apr 20, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.