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10944250271
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Univ. .of Lund, Sweden
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CASSCF calculations through MOLCAS5.0 by K. Andersson et al., Univ. .of Lund, Sweden, 2003. CASCI and DDCI used the CASDI suite of programs by D. Maynau and N. Ben Amor, IRSAMC, Toulouse, 1997. The REKS and BS-DFT calculations through a modified version of GAUSSIAN98 (Rev. A. 11) by M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998; for REKS/ROKS implementation, see. Refs. 25 and 26.
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(2003)
MOLCAS5.0
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Andersson, K.1
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29
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-
10944234251
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IRSAMC, Toulouse
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CASSCF calculations through MOLCAS5.0 by 1K. Andersson et al., Univ. .of Lund, Sweden, 2003. CASCI and DDCI used the CASDI suite of programs by D. Maynau and N. Ben Amor, IRSAMC, Toulouse, 1997. The REKS and BS-DFT calculations through a modified version of GAUSSIAN98 (Rev. A. 11) by M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998; for REKS/ROKS implementation, see. Refs. 25 and 26.
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(1997)
MOLCAS5.0
-
-
Maynau, D.1
Ben Amor, N.2
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30
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
CASSCF calculations through MOLCAS5.0 by K. Andersson et al., Univ. .of Lund, Sweden, 2003. CASCI and DDCI used the CASDI suite of programs by D. Maynau and N. Ben Amor, IRSAMC, Toulouse, 1997. The REKS and BS-DFT calculations through a modified version of GAUSSIAN98 (Rev. A. 11) by M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, 1998; for REKS/ROKS implementation, see. Refs. 25 and 26.
-
(1998)
GAUSSIAN98 (Rev. A. 11)
-
-
Frisch, M.J.1
-
31
-
-
10944265940
-
-
note
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Basis sets: 6-31 ++ G** for H and He; 6-3111 + G for Cu; 6 -31G* for C, N, Cl, and O.
-
-
-
-
33
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0000203986
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D. Cremer, M. Filatov, V. Polo, E. Kraka, and S. Shaik, Int. J. Mol. Sci. 3, 604 (2002).
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Int. J. Mol. Sci.
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Cremer, D.1
Filatov, M.2
Polo, V.3
Kraka, E.4
Shaik, S.5
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