Re: CCL: energy of the first excited state

• From: "Jens Spanget-Larsen" <spanget * virgil.ruc.dk>
• Subject: Re: CCL: energy of the first excited state
• Date: Mon, 25 Jul 2005 16:32:43 +0200

``` Sent to CCL by: "Jens Spanget-Larsen" [spanget * virgil.ruc.dk]
Dear "ÑîÕñÄÈ"!
HF means Hartree-Fock. The HF energy printed as HF=-794.604021
is the Hartree-Fock ground state energy (in Hartrees), while
E(CIS) =  -794.462358789 refers to the energy of the lowest
excited singlet state. As you see, the excited state energy is
actually higher by E(CIS) - E(HF) = 0.14166 Hartrees,
corresponding to the printed excitation energy 0.14166 * 27.21
= 3.855 eV.
Yours, Jens >--<
>
> Sent to CCL by: "ÑîÕñÄÈ"
<yangzn553]=[nenu.edu.cn>
> 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.>
>
>
>-------------------------------------------------------<
JENS SPANGET-LARSEN         Office:         +45 4674 2710
Department of Chemistry     Fax:            +45 4674 3011
Roskilde University (RUC)   Mobile:         +45 2320 6246
P.O.Box 260                 E-Mail:        spanget * ruc.dk
DK-4000 Roskilde, Denmark   http://virgil.ruc.dk/~spanget
>-------------------------------------------------------<
```