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ÎÒÔÚÔËÐиß˹09µÄÈܼÁÖÐÓ«¹â·¢ÉäµÄÀý×Óʱ³ö´í£¬Ï£Íûǰ±²ÃÇÖ¸µãһϰ¡¡£°´ÕÕhttp://www.gaussian.com/g_tech/g_ur/k_scrf.htmµÄ²½Ö裬ÔÚµÚ4²½µÄʱºò³ö´í£¬×îºó³öÏÖµÄÐÅÏ¢ÊÇ£º Cartesian force constants read from checkpoint file: 04-ac.chk Length of force constants on CHK file is 0 NAT3TT is 231 Error termination via Lnk1e in /chimie/soft/g09/l103.exe Ö´ÐеļÆËãÊÇ£º %chk=04-ac # B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol) Geom=Modify Guess=Read Opt=RCFC Acetaldehyde: excited state opt Modify geometry to break Cs symmetry since first excited state is A" 0 1 4 1 2 3 10.0 5 1 2 7 -50.0 |
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¹ØÓÚÀý×ÓµÄstep4£¬ÎÒ¸ú¸ß˹¹Ù·½È·ÈÏÁËһϣ¬step4Ó¦¸Ã¶ÁÈ¡step2µÄµÄcheckpointÎļþ£¬Í¬Ê±È¥µô¡°=RCFC¡±£¬¾ßÌå¼ûÓʼþ»Ø¸´£º Thank you for your inquiry. "Step 4" should read the checkpoint file from "Step 2", since both of them use the linear-response approach to compute the excited state wave functions ("Step 3" follows the "StateSpecific" approach, so it is a little different). Nevertheless, the TD calculation in "Step 2" removed the force constants from the checkpoint file that came from "Step 1". In general, there would not be much harm in just removing the "RCFC" option from "Step 4" since it is a geometry optimization on the excited state but the force constants were from the ground state, and the curvature of the potential energy surfaces for the two states can be different in that region. If the force constants from the ground state are useful for your calculation on the excited state, then use a copy of "01-ac.chk" for your "Step 4" calculation instead of a copy of "02-ac.chk", in which case, you would then have to remove the "Read" option from the "TD" keyword since "01-ac.chk" does not contain transition densities. |
10Â¥2012-04-24 06:28:53
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2Â¥2012-04-09 10:24:43
3Â¥2012-04-10 11:39:41
Illusionist
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 20 (СѧÉú)
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- É¢½ð: 1001
- ºì»¨: 15
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- ÔÚÏß: 329.1Сʱ
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4Â¥2012-04-10 13:41:31













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