Introducing MPEC: Massively parallel electron correlation

Abstract

We have developed a new program for carrying out improved internally contracted Multi-reference Configuration Interaction Singles and Doubles (i2cMRCISD) calculations. It is designed from the ground up to be used on distributed memory parallel computers. Tests show good scaling properties with the number of cores per node and the number nodes. This program features Gaussian basis sets with ℓ > 6; scalar special relativity via the spin-free method; convergence to C∞v, D∞v, or spherical electronic states; special code to determine Rydberg orbitals; both uncontracted and contracted MRCISD wavefunctions; one and two electron properties, including full spin–orbit matrix elements with the Breit interaction; analytic calculation of Born–Oppenheimer diagonal correction for multi-configuration Hartree–Fock wavefunctions; and analytic calculation of second order Born–Oppenheimer corrections for Hartree–Fock wavefunctions. The program can be obtained from software.nasa.gov.