期刊
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
卷 70, 期 6, 页码 837-850出版社
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20050837
关键词
coupled-cluster method; natural orbital; many-body perturbation theory; RDX; reduced computational cost; FNO; ab initio calculations; quantum chemistry
The method of frozen natural orbital (FNO) basis set truncation for coupled-cluster theory is described. Numerical comparisons of the FNO potential energy surfaces of a group of small molecules at the CCSD(T) level in DZP, cc-pVTZ, cc-pVQZ bases show that truncation of up to 50% of the virtual space yields CC correlation energies that are accurate to 90 or 95% when added to the full MBPT(2) basis result. The FNO truncation method is also applied to dimethylnitramine ( DMNA): both the equilibrium structure and dimer interactions, yielding results at the CCSD( T) level in both a DZP and cc-pVTZ basis set that agree with literature values. CCSD( T) calculations at two possible equilibrium structures of 1,3,5-trinitrohexahydro-1,3,5- triazine (RDX) in a truncated DZP basis are also reported.
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