Nov 30, 2011 · We present details of our efficient implementation of full accuracy unrestricted open-shell second-order canonical Møller-Plesset (MP2) ...
Aug 27, 2011 · We present details of our efficient implementation of full accuracy unrestricted open-shell second-order canonical Møller–Plesset (MP2) ...
An algorithm for the parallelization of the atomic to molecular integral transformation and the subsequent steps in a GUGA based MCSCF calculation is presented.
The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are ...
Missing: unrestricted | Show results with:unrestricted
The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are ...
J. Comput. Chem. 2007. A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller‐Plesset ...
An Efficient Parallel Algorithm for the Calculation of Unrestricted Canonical MP2 Energies. Article. Nov 2011; J COMPUT CHEM. Jon Baker ...
Author: Baker, Jon ; An Efficient Parallel Algorithm for the Calculation of Unrestricted Canonical MP2 Energies · Journal of Computational Chemistry, Journal ...
A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller‐Plesset perturbation theory ...
Pulay, The Unrestricted Natural Orbital Restricted Active Space ... Pulay, An efficient parallel algorithm for the calculation of canonical MP2 energies, J.