From owner-chemistry ^at^ ccl.net Tue Jul 19 08:52:39 2005
From: "CCL" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: energy of the first excited state
Message-Id: <-28904-050719084937-11245-eSc6C2yCCSce8pLLLmWjCA]=[server.ccl.net>
X-Original-From: "杨振娜" <yangzn553]=[nenu.edu.cn>
Content-Type: text/plain


Sent to CCL by: "杨振娜" <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.