期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3615500
关键词
carbon compounds; coupled cluster calculations; ground states; ionisation potential; molecular electronic states; organic compounds; potential energy surfaces; water
资金
- United States Air Force Office of Scientific Research [STTR AF09-BT40]
- Ministry of Science and Higher Education, Poland [N N204 090938]
The effective and intermediate Hamiltonian multi-reference coupled-cluster (CC) method with singles and doubles for the doubly ionized (0,2) sector of Fock space (FS) is formulated and implemented. The intermediate Hamiltonian realization of the (0,2) FS problem provides a robust computational scheme for solving the FS-CC equations free from the intruder state problem. By introducing an efficient factorization strategy, we obtain a very efficient tool that can be used for computing double ionization potentials but more significantly to describe multi-reference problems in CC theory, illustrated by twisted ethylene and the potential energy curve for F-2. The latter separates smoothly to two F atoms, while the former avoids the cusp behavior at the 90 degrees dihedral. We also explore the double ionization potentials for several small molecules, H2O, CO, C2H2, and C2H4. (C) 2011 American Institute of Physics. [doi:10.1063/1.3615500]
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