From owner-chemistry@ccl.net Sun Aug 28 22:27:37 2005 From: "CCL" To: CCL Subject: Re: CCL: energy of the first excited state X-Original-From: "Jens Spanget-Larsen" 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" > 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 >-------------------------------------------------------<