manual   quickstart   instguide   update   basis

Next: 24.7 The DIIS directive Up: 24 THE CLOSED SHELL Previous: 24.5 Quasi-variational coupled cluster,   Contents   Index   PDF


24.6 Distinguishable cluster, DCD

DCSD, BDCD, or ODCD perform closed-shell distinguishable cluster calculations with singles, Brueckner orbitals, or optimized orbitals, respectively. All CCSD and BCCD options (24) can be also used for distinguishable cluster calculations. The analytical gradients (45.1), explicit correlation (35), open-shell versions (26), and a linear-scaling implementation (32) are all available for the DCSD method. All reported calculations using this feature should cite:

D. Kats and F. R. Manby, J. Chem. Phys. 139, 021102 (2013)

D. Kats, J. Chem. Phys. 141, 061101 (2014)



molpro@molpro.net 2018-01-20