Conference
Assessing the Accuracy of New Geminal-Based Approaches
Abstract
We present a systematic theoretical study on the dissociation of diatomic molecules and their spectroscopic constants using our recently presented geminal-based wave function ansätze. Specifically, the performance of the antisymmetric product of rank two geminals (APr2G), the antisymmetric product of 1-reference-orbital geminals (AP1roG) and its orbital-optimized variant (OO-AP1roG) are assessed against standard quantum chemistry methods. Our …
Authors
Tecmer P; Boguslawski K; Johnson PA; Limacher PA; Chan M; Verstraelen T; Ayers PW
Volume
118
Pagination
pp. 9058-9068
Publisher
American Chemical Society (ACS)
Publication Date
October 2, 2014
DOI
10.1021/jp502127v
Conference proceedings
The Journal of Physical Chemistry A
Issue
39
ISSN
1089-5639