CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems

Physical Chemistry Chemical Physics : PCCP
Cesare PisaniAlessandro Erba

Abstract

Cryscor is a periodic post-Hartree-Fock program based on local functions in direct space, i.e., Wannier functions and projected atomic orbitals. It uses atom centered Gaussians as basis functions. The Hartree-Fock reference, as well as symmetry information, is provided by the Crystal program. Cryscor presently features an efficient and parallel implementation of periodic local second order Møller-Plesset perturbation theory (MP2), which allows us to study 1D-, 2D- and 3D-periodic systems beyond 1000 basis functions per unit cell. Apart from the correlation energy also the MP2 density matrix, and from that the Compton profile, are available. Very recently, a new module for calculating excitonic band gaps at the uncorrelated Configuration-Interaction-Singles (CIS) level has been added. Other advancements include new extrapolation techniques for calculating surface adsorption on semi-infinite solids. In this paper the diverse features and recent advances of the present Cryscor version are illustrated by exemplary applications to various systems: the adsorption of an argon monolayer on the MgO (100) surface, the rolling energy of a boron nitride nanoscroll, the relative stability of different aluminosilicates, the inclusion energy ...Continue Reading

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Dec 11, 2013·The Journal of Chemical Physics·Denis Usvyat
Aug 3, 2012·The Journal of Chemical Physics·Cesare PisaniRoberto Dovesi
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