Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
Abstract
The same- and opposite-spin scaling parameters for the SCS-CCSD method were reparametrized on the basis of benchmark
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* Corresponding authors
a
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v. v. i. and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10 Praha 6, Czech Republic
E-mail:
pavel.hobza@uochb.cas.cz
Fax: (+420) 220 410 320
Tel: (+420) 220 410 311
b Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská Dolina, 842 15 Bratislava 4, Slovak Republic
c Department of Physical Chemistry, Palacký University, 771 46 Olomouc, Czech Republic
The same- and opposite-spin scaling parameters for the SCS-CCSD method were reparametrized on the basis of benchmark
M. Pitoňák, J. Řezáč and P. Hobza, Phys. Chem. Chem. Phys., 2010, 12, 9611 DOI: 10.1039/C0CP00158A
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