N2+ cation 2PIU state by G98?
- From: Zheng Xiao <xzheng~at~yangtze.hku.hk>
- Subject: N2+ cation 2PIU state by G98?
- Date: Tue, 5 Aug 2003 16:37:14 +0800 (HKT)
Dear All,
I am puzzled by some of the data in G1 database. For example, how to make
a G98 input file to calculate the energy of N2+ cation to retrieve the
ionization potential of nitrogen by G1 method? Since there are two
electronic states for N2+ cation of the same multiplicity (2PIU and
2SGG), I wonder how to specify each of them by G98 input.
Thanks in advance.
Sincerely yours,
ZX
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C---------------------------------------C
C Zheng Xiao C
C Ph.D. Candidate C
C Department of Chemistry C
C University of Hong Kong C
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