TY - JOUR
T1 - A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method
AU - Klimenko, Tatyana A.
AU - Ivanov, Vladimir V.
AU - Lyakh, Dmitry I.
AU - Adamowicz, Ludwik
PY - 2010/6/17
Y1 - 2010/6/17
N2 - The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ+) and excited (B1Σ +) states of 19FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.
AB - The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ+) and excited (B1Σ +) states of 19FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.
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U2 - 10.1016/j.cplett.2010.04.075
DO - 10.1016/j.cplett.2010.04.075
M3 - Article
AN - SCOPUS:77954219168
SN - 0009-2614
VL - 493
SP - 173
EP - 178
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -