Jump to main content
Jump to site search

Issue 21, 2012
Previous Article Next Article

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

Author affiliations

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 of methane in methane–ice-clathrates, and the effect of electron correlation on charge and momentum density of α-quartz. Furthermore, we present some first tentative CIS results for excitonic band gaps of simple 3D-crystals, and their dependence on the diffuseness of the basis set.

Graphical abstract: Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

Back to tab navigation

Supplementary files

Publication details

The article was received on 08 Dec 2011, accepted on 23 Jan 2012 and first published on 26 Jan 2012


Article type: Perspective
DOI: 10.1039/C2CP23927B
Citation: Phys. Chem. Chem. Phys., 2012,14, 7615-7628
  •   Request permissions

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

    C. Pisani, M. Schütz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz and A. Erba, Phys. Chem. Chem. Phys., 2012, 14, 7615
    DOI: 10.1039/C2CP23927B

Search articles by author

Spotlight

Advertisements