Home | My Profile | Contact Us
Research Trends Products  |   order gateway  |   author gateway  |   editor gateway  
Register | Forgot Password

Author Resources
 Author Gateway
 Article submission guidelines

Editor Resources
 Editor/Referee Gateway

 Regional Subscription Agents/Distributors
Trends in Physical Chemistry   Volumes    Volume 21 
Correlated ground and excited state calculations using distributed off-axis basis sets of Gaussian s-type functions
V. N. Glushkov
Pages: 87 - 95
Number of pages: 9
Trends in Physical Chemistry
Volume 21 

Copyright © 2021 Research Trends. All rights reserved

This paper describes some numerical experiments in which distributed basis sets of Gaussian s-type functions are used in second-order Møller-Plesset (MP2) perturbation theory approximation to evaluate the correlation energy of electronic ground and excited states. Efficiency of basis sets consisting of s-type functions distributed along the molecular axis supplemented by subsets of the off-axis functions is investigated. We introduce a model where the centers of the off-axis s-Gaussian functions are distributed on the circumferences of circles perpendicular to the molecular axis of a diatomic molecule. A new procedure to remedy computational linear dependences of the basis set is proposed. Preliminary results of calculations for the ground and excited states of the H2, LiH and HeH molecules are reported. It is shown that such sets of distributed s-functions are capable of recovering ~ 97-99% of “exact” second-order correlation energy obtained with the so-called R12-MP2 methods.
Buy this Article


Buy this article
Buy this volume
Subscribe to this title
Shopping Cart

Quick Links
Search Products
Browse in Alphabetical Order : Journals
Browse by Subject Classification : Journals

Ordering Information Ordering Information
Downloadable forms Downloadable Forms