Linear scaling coupled cluster method with correlation energy based error control.
Coupled cluster calculations can be carried out for large molecular systems via a set of calculations that use small orbital fragments of the full molecular orbital space. The error in the correlation energy of the full molecular system is controlled by the precision in the small fragment calculations. The determination of the orbital spaces for the small orbital fragments is black box in the sense that it does not depend on any user-provided molecular fragmentation, rather orbital spaces are carefully selected and extended during the calculation to give fragment energies of a specified precision. The computational method scales linearly with the size of the molecular system and is massively parallel.
Ziółkowski
Marcin
M
Department of Chemistry, The Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Arhus C, Denmark. marcin@chem.au.dk
Jansík
Branislav
B
Kjaergaard
Thomas
T
Jørgensen
Poul
P