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 $E_\mathrm{exch}^{(1)}$ and $E_\mathrm{exch-ind}^{(2)}$ are also available. The calculations can be performed for dimer-centered or monomer-centered-plus basis sets (the latter for all components but $E^{(2)}_\mathrm{exch-disp}$). $E^{(2)}_\mathrm{disp}$ and $E^{(2)}_\mathrm{exch-disp}$ are usually calculated from density-fitted response functions in order to reduce the CPU time (from ${\cal O}({\cal N}^8)$ to ${\cal O}({\cal N}^7)$, where ${\cal N}$ is the molecular size). Some input examples can be found in the Molpro testjobs directory (note that $E^{(2)}_\mathrm{disp}$ and $E^{(2)}_\mathrm{exch-disp}$ 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.


Review of SAPT(CCSD):
$[1]$ 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

$[2]$ T. Korona, M. Przybytek, B. Jeziorski, Mol. Phys. 104, 2303 (2006)
$[3]$ T. Korona, B. Jeziorski, J. Chem. Phys. 125, 184109 (2006)
$[4]$ T. Korona, B. Jeziorski, J. Chem. Phys. 128, 144107 (2008)
$[5]$ T. Korona, J. Chem. Phys. 128, 224104 (2008)
$[6]$ T. Korona, Phys. Chem. Chem. Phys. 10, 5698 (2008)
$[7]$ T. Korona, Phys. Chem. Chem. Phys. 10, 6509 (2008)
$[8]$ T. Korona, J. Chem. Theory Comput. 5, 2663 (2009)

molpro@molpro.net 2019-06-17