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cj4566

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  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

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# 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"

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Illusionist

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5Â¥: Originally posted by cj4566 at 2012-04-11 14:49:12:
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6Â¥2012-04-11 16:29:00
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Illusionist

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gmy1990: ½ð±Ò+2 2012-04-09 11:28:35
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# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol)
  Geom=Modify Guess=Read Opt

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2Â¥2012-04-09 10:24:43
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cj4566

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ÒýÓûØÌû:
2Â¥: Originally posted by Illusionist at 2012-04-09 10:24:43:
È¥µô ¡°=RCFC¡±
ÒòΪÄãµÄǰһ²½Ã»ÓÐÆµÂʼÆËã¡£
# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol)
  Geom=Modify Guess=Read Opt

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3Â¥2012-04-10 11:39:41
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Illusionist

Òø³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by cj4566 at 2012-04-10 11:39:41:
Ì«¸ÐлÁË£¬ÎÒÒ²¾õµÃÈ¥µô¡°=RCFC¡±¾Í²»»á±¨´í¡£µ«ÊÇÏ벻ͨΪʲôÀý×ÓÒª¶ÁÄǸöÁ¦³£Êý¡£»¹ÓÐÒ»¸öÎÊÌ⣬ÏÂÃæµÄ4 1 2 3 10.0
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