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FCIQMC: Stochastic Full CI

The FCIQMC program exists through an interface to the NECI codebase, which is actively developed in the group of A. Alavi, and has been integrated in to the MOLPRO code. The FCIQMC method is a recently introduced stochastic method which can calculate in principle FCI-quality energies for small to medium-sized molecules. See G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009); D. M. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 134, 024112 (2011); G. H. Booth, D. M. Cleland, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 135, 084104 (2011).



molpro@molpro.net 2017-12-16