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108th General Meeting of Korean Chemical Society Recent advances in calculations of noncovalent interactions

Submission Date :
8 / 23 / 2011 , 09 : 34 : 59
Abstract Number :
108082316396
Presenting Type:
Symposium
Presenting Area :
물리화학 - New Horizons in Quantum Chemistry
Authors :
Pavel Hobza
Academy of Sciences of the Czech Republic, Czech Republic
Assigned Code :
PHYS1-4 Assigend Code Guideline
Presenting Time :
목 15시 : 30분
Because noncovalent interactions are strongly influenced by correlation effects it is necessary to use computationally expensive high-order wave function methods to describe them accurately. Recently introduced S66 database, collecting 66 noncovalent complexes which interaction energies were determined at highly accurate CCSD(T)/CBS level, allowed us to evaluate the performance of various wave function methods. Two recently introduced computation techniques, MP2.5 and SCS-MI-CCSD, provide highly accurate stabilization energies for the fraction of CPU time required by the benchmark CCSD(T) calculations.