Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets

2010 ◽  
Vol 132 (13) ◽  
pp. 134706 ◽  
Author(s):  
Lorenzo Maschio ◽  
Denis Usvyat ◽  
Martin Schütz ◽  
Bartolomeo Civalleri
Keyword(s):  
Perturbation Theory ◽  
Molecular Crystals ◽  
Second Order ◽  
Order Perturbation ◽  
Basis Sets ◽  
Order Perturbation Theory ◽  
Theory Method ◽  
Moller Plesset ◽  
Extended Basis ◽  
Second Order Perturbation Theory

The use of special coordinate axes in direct and semi-direct implementations of second-order perturbation theory, including the derivation of a horizontal recurrence relation

1992 ◽  
Vol 70 (2) ◽  
pp. 416-420 ◽  
Author(s):  
Tracy P. Hamilton ◽  
Henry F. Schaefer III
Keyword(s):  
Perturbation Theory ◽  
Recurrence Relation ◽  
Reference Frames ◽  
Integral Transformation ◽  
Second Order ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Moller Plesset ◽  
Cartesian Coordinate ◽  
Second Order Perturbation Theory

A horizontal recurrence relation (HRR) is derived which may be used in the generation of two-electron repulsion integrals (ERIs). Also, special Cartesian coordinate axes may be used to reduce the number of intermediate terms. Heretofore, the use of local axis systems entailed rotations every time a shell quadruple of ERIs was computed. Recently, we pointed out the possibility of postponing the transformation using choices of Cartesian reference frames based on nuclear positions. In our pilot implementation of direct and semi-direct Møller–Plesset second-order perturbation theory (MP2) we construct the integrals in local coordinate systems and perform the back-transformation in the middle of the AO to MO integral transformation, rather than rotating the ERIs after the computation of each shell quadruple. The efficacy of this approach depends on whether the gains in ERI computation are greater than the losses incurred in transformation. Preliminary CPU profiles indicate that the increased time spent in rotating axes is quite small. Keywords: horizontal recurrence relation, second-order perturbation theory.

scholarly journals The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

2008 ◽  
Vol 128 (20) ◽  
pp. 204109 ◽  
Author(s):  
Per Åke Malmqvist ◽  
Kristine Pierloot ◽  
Abdul Rehaman Moughal Shahi ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Theory Method ◽  
Active Space ◽  
Second Order Perturbation Theory
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