Re: CCL: energy of the first excited state

 Sent to CCL by: help]![gaussian.com
     The CIS model use Hartree Fock(HF) to model the ground state and then
 excited states are modeled with a linear combination of singly substituted
 determinants.  So the value reported for E(CIS) is E(HF) + deltaEn  where
 n=1,...nStates. are the first though nth excitation energies.  Only one
 state can be studied at a time, by default the first excited state is
 chosen.
     So in short E(CIS) is the excited state energy, E(HF) is the ground
 state.
 On Tue, Jul 19, 2005 at 08:52:54AM -0400, CCL wrote:
 >
 > Sent to CCL by: "??????" <yangzn553]=[nenu.edu.cn>
 > I have another problem to trouble you. Please help me.
 > This is the input file
 > #P cis(direct)/6-31+G** density=current opt=z-matrix gfinput iop(6/7=3)
 test
 > > from the output file I get the following informations
 > first, Excitation energies and oscillator strengths:
 >  Excited State   1:   Singlet-A'     3.8548 eV  321.63 nm  f=0.5311
 >       62 -> 63         0.52533
 >       62 -> 65        -0.41883
 >  This state for optimization and/or second-order correction.
 >  Total Energy, E(CIS) =  -794.462358789
 > The other two excited states is useless for my question, so I don??t copy
 it. My
 > question is whether E(CIS) =  -794.462358789 is the energy of the first
 excited
 > state in cis/6-31??G** level.
 > Second, in the last of the output file, I get HF=-794.604021. what is the
 meaning
 > of it, whether this one is the energy of the first excited state. What is
 the
 > meaning of HF.
 > In conclusion, E(CIS) =  -794.462358789  and HF=-794.604021, which one is
 the
 > energy of the first excited state in cis/6-31??G** level.--
 Douglas J. Fox
 Technical Support
 Gaussian, Inc.
 help]![gaussian.com