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Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Peter A Limacher, Paul W Ayers, Paul Johnson, Stijn De Baerdemacker UGent, Dimitri Van Neck UGent and Patrick Bultinck UGent (2014) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16(11). p.5061-5065
abstract
A new multireference perturbation approach has been developed for the recently proposed AP1roG scheme, a computationally facile parametrization of an antisymmetric product of nonorthogonal geminals. This perturbation theory of second-order closely follows the biorthogonal treatment from multiconfiguration perturbation theory as introduced by Surjan et al., but makes use of the additional feature of AP1roG that the expansion coefficients within the space of closed-shell determinants are essentially correct already, which further increases the predictive power of the method. Building upon the ability of AP1roG to model static correlation, the perturbation correction accounts for dynamical electron correlation, leading to absolute energies close to full configuration interaction results. Potential surfaces for multiple bond dissociation in H2O and N-2 are predicted with high accuracy up to bond breaking. The computational cost of the method is the same as that of conventional single-reference MP2.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
STATES, WAVE-FUNCTION, MOLECULES, SINGLET, MATRIX
journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Phys. Chem. Chem. Phys.
volume
16
issue
11
pages
5061 - 5065
Web of Science type
Article
Web of Science id
000332395700008
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
4.493 (2014)
JCR rank
6/34 (2014)
JCR quartile
1 (2014)
ISSN
1463-9076
DOI
10.1039/c3cp53301h
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
4365181
handle
http://hdl.handle.net/1854/LU-4365181
date created
2014-04-17 15:11:38
date last changed
2016-12-19 15:43:15
@article{4365181,
  abstract     = {A new multireference perturbation approach has been developed for the recently proposed AP1roG scheme, a computationally facile parametrization of an antisymmetric product of nonorthogonal geminals. This perturbation theory of second-order closely follows the biorthogonal treatment from multiconfiguration perturbation theory as introduced by Surjan et al., but makes use of the additional feature of AP1roG that the expansion coefficients within the space of closed-shell determinants are essentially correct already, which further increases the predictive power of the method. Building upon the ability of AP1roG to model static correlation, the perturbation correction accounts for dynamical electron correlation, leading to absolute energies close to full configuration interaction results. Potential surfaces for multiple bond dissociation in H2O and N-2 are predicted with high accuracy up to bond breaking. The computational cost of the method is the same as that of conventional single-reference MP2.},
  author       = {Limacher, Peter A and Ayers, Paul W and Johnson, Paul and De Baerdemacker, Stijn and Van Neck, Dimitri and Bultinck, Patrick},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keyword      = {STATES,WAVE-FUNCTION,MOLECULES,SINGLET,MATRIX},
  language     = {eng},
  number       = {11},
  pages        = {5061--5065},
  title        = {Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals},
  url          = {http://dx.doi.org/10.1039/c3cp53301h},
  volume       = {16},
  year         = {2014},
}

Chicago
Limacher, Peter A, Paul W Ayers, Paul Johnson, Stijn De Baerdemacker, Dimitri Van Neck, and Patrick Bultinck. 2014. “Simple and Inexpensive Perturbative Correction Schemes for Antisymmetric Products of Nonorthogonal Geminals.” Physical Chemistry Chemical Physics 16 (11): 5061–5065.
APA
Limacher, P. A., Ayers, P. W., Johnson, P., De Baerdemacker, S., Van Neck, D., & Bultinck, P. (2014). Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(11), 5061–5065.
Vancouver
1.
Limacher PA, Ayers PW, Johnson P, De Baerdemacker S, Van Neck D, Bultinck P. Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2014;16(11):5061–5.
MLA
Limacher, Peter A, Paul W Ayers, Paul Johnson, et al. “Simple and Inexpensive Perturbative Correction Schemes for Antisymmetric Products of Nonorthogonal Geminals.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.11 (2014): 5061–5065. Print.