Re: CCL: energy of the first excited state
- From: help]![gaussian.com
- Subject: Re: CCL: energy of the first excited state
- Date: Tue, 19 Jul 2005 15:14:59 -0400
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
So in short E(CIS) is the excited state energy, E(HF) is the ground
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)
> > 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
> question is whether E(CIS) = -794.462358789 is the energy of the first
> state in cis/6-31??G** level.
> Second, in the last of the output file, I get HF=-794.604021. what is the
> of it, whether this one is the energy of the first excited state. What is
> meaning of HF.
> In conclusion, E(CIS) = -794.462358789 and HF=-794.604021, which one is
> energy of the first excited state in cis/6-31??G** level.--
Douglas J. Fox