manual
quickstart
instguide
update
basis

** Next:** 38 PROPERTIES AND EXPECTATION
** Up:** 37 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION
** Previous:** 37.9.4 DFSAPT calculation of
** Contents**
** Index**

##

37.10 SAPT(CCSD)

SAPT with monomers described on the CCSD level is available for small complexes.
In SAPT(CCSD) monomer density matrices and density-density matrix response functions
from expectation-value CCSD theory
are utilized. A high cost of SAPT(CCSD) results from the necessity
of calculation of the CCSD response functions.
Cumulant contributions from two-electron density matrices
for
and
are also available.
The calculations can be performed for dimer-centered or monomer-centered-plus basis sets
(the latter for all components but
).
and
are usually calculated
from density-fitted response functions in order to reduce the CPU time
(from
to
, where is the molecular size).
Some input examples can be found in the Molpro `testjobs` directory
(note that
and
are calculated separately
from other SAPT components).
It is important to note that SAPT(CCSD) and DFT-SAPT from Chapter 37.1
are completely different codes.
References:

**Review of SAPT(CCSD):**

T. Korona, in *Recent Progress in Coupled Cluster Methods*, Eds.
P. Cársky, J. Paldus, J. Pittner, Springer-Verlag (2010),
*Coupled cluster treatment of intramonomer correlation effects in intermolecular interactions*, p. 267

T. Korona, M. Przybytek, B. Jeziorski, Mol. Phys. **104**, 2303 (2006)

T. Korona, B. Jeziorski, J. Chem. Phys. **125**, 184109 (2006)

T. Korona, B. Jeziorski, J. Chem. Phys. **128**, 144107 (2008)

T. Korona, J. Chem. Phys. **128**, 224104 (2008)

T. Korona, Phys. Chem. Chem. Phys. **10**, 5698 (2008)

T. Korona, Phys. Chem. Chem. Phys. **10**, 6509 (2008)

T. Korona, J. Chem. Theory Comput. **5**, 2663 (2009)

** Next:** 38 PROPERTIES AND EXPECTATION
** Up:** 37 SYMMETRY-ADAPTED INTERMOLECULAR PERTURBATION
** Previous:** 37.9.4 DFSAPT calculation of
** Contents**
** Index**

manual
quickstart
instguide
update
basis

molpro@molpro.net 2018-01-18