Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems.
An improvement in performance of the atomic orbital Laplace transformed second-order Møller-Plesset (AO-LT-MP2) method for periodic systems is reported using the resolution of identity (RI) technique. Transformation of the two-electron integrals constitutes the main computational bottleneck of the AO-LT-MP2 method. A substitution of regular four-center integrals by their three center counterparts in the RI approximation naturally reduces the computational cost of the integral transformation step. The RI divergence problem in the presence of periodic boundary conditions is solved in our implementation by restricting the fitting domain. Accuracy and computational efficiency of the RI-AO-LT-MP2 approach are assessed on a set of one-dimensional test systems: trans-polyacetylene and anti-transoid polymethineimine.
Department of Chemistry, Rice University, Houston, Texas 77005, USA.
Artur F
AF
Izmaylov
Gustavo E
GE
Scuseria
D000465:Algorithms; D004583:Electrons; D004735:Energy Transfer; D007097:Imines / Q000737:chemistry*; D008958:Models, Molecular; D053279:Polyynes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D007097:Imines; D053279:Polyynes