Re: CCL: energy of the first excited state

 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>
 > 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.>
 >
 >
 >-------------------------------------------------------<
 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
 >-------------------------------------------------------<