Calculations of molecular properties in hybrid coupled-cluster and molecular mechanics approach.
J Phys Chem A
; 111(25): 5492-8, 2007 Jun 28.
Article
de En
| MEDLINE
| ID: mdl-17547377
ABSTRACT
We report benchmark calculations obtained with our new coupled-cluster singles and doubles (CCSD) code for calculating the first- and second-order molecular properties. This code can be easily incorporated into combined [Valiev, M.; Kowalski, K. J. Chem. Phys. 2006, 125, 211101] classical molecular mechanics (MM) and ab initio coupled-cluster (CC) calculations using NWChem, enabling us to study molecular properties in a realistic environment. To test this methodology, we discuss the results of calculations of dipole moments and static polarizabilities for the Cl2O system in the CCl4 solution using the CCSD (CC with singles and doubles) linear response approach. We also discuss the application of the asymptotic extrapolation scheme (AES) [Kowalski, K.; Valiev, M. J. Phys. Chem. A 2006, 110, 13106] in reducing the numerical cost of CCSD calculations.
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Collection:
01-internacional
Base de données:
MEDLINE
Langue:
En
Journal:
J Phys Chem A
Sujet du journal:
QUIMICA
Année:
2007
Type de document:
Article
Pays d'affiliation:
États-Unis d'Amérique