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[ÇóÖú] DFT-DɫɢÁ¦Ð£Õý ÒÑÓÐ1È˲ÎÓë

Îҵİ汾ÊǸß˹09£¬Ïë¼ÓÒ»¸öɫɢÁ¦Ð£Õý£¬B3LYP,µ«ÊÇÒ»Ö±ÊÇÓï·¨´íÎ󣬵«ÊÇÓï·¨Ó¦¸ÃûÎÊÌ⣬ÊDz»ÊÇÎҵİ汾²»ÐУ¿ÇóÒ»·Ý¿ÉÒÔ½øÐÐɫɢÁ¦Ð£ÕýµÄ°æ±¾£¬Ð»Ð»À²
%nprocshared=3
%mem=1GB
%chk=E:\M\1.chk
# opt b3lyp/6-31+g(d,p) scrf=(smd,solvent=thf) em=GD3

1

0 1
C                 -3.27586202    0.98419537    0.00000000
H                 -2.91920760   -0.02461463    0.00000000
H                 -2.91918918    1.48859356   -0.87365150
H                 -4.34586202    0.98420856    0.00000000
C                 -2.76251980    1.71015165    1.25740497
H                 -3.11757636    2.71952466    1.25642758
H                 -3.12078876    1.20688365    2.13105517
C                 -1.22252241    1.70769475    1.25881307
H                 -0.86425407    2.21063604    0.38497449
H                 -0.86746653    0.69832192    1.26016721
C                 -0.70917919    2.43412055    2.51594643
H                 -1.06751600    1.93122694    3.38978438
H                 -1.06416706    3.44351723    2.51455102
N                  0.76081811    2.43167673    2.51734759
H                  1.09571885    3.37392992    2.51669053
H                  1.09258953    1.96056417    3.33464844

# opt b3lyp/6-31+g(d,p) scrf=(smd,solvent=thf) em=GD3
-----------------------------------------------------
QPErr --- A syntax error was detected in the input line.
=(smd,solvent=thf) em=GD3
                      '
Last state="GCL"
TCursr= 1177 LCursr=   49
Error termination via Lnk1e in D:\GOW\G09W\l1.exe at Fri May 21 10:29:21 2021.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=      1 Int=      0 D2E=      0 Chk=      1 Scr=      1
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zhou2009: ½ð±Ò+2 2021-05-21 13:44:02
½­ººÇïÓ°Ñà: ½ð±Ò+20, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2021-05-21 19:26:38
G09 ±ØÐëÒªD.01ÒÔÉϵİ汾²Å¿ÉÒÔ¡£»òÕßÖ±½Ó¾Í»»G16ÁË¡£²»¹ýwin°æµÄG16 ҲûÓй㷺´«²¥µÄ¹²Ïí°æ¡£¿ÉÒÔÕÒµ½µÄwin°æµÄÓ¦¸ÃÊÇG09W D.01
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½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by paramecium86 at 2021-05-21 11:14:09
G09 ±ØÐëÒªD.01ÒÔÉϵİ汾²Å¿ÉÒÔ¡£»òÕßÖ±½Ó¾Í»»G16ÁË¡£²»¹ýwin°æµÄG16 ҲûÓй㷺´«²¥µÄ¹²Ïí°æ¡£¿ÉÒÔÕÒµ½µÄwin°æµÄÓ¦¸ÃÊÇG09W D.01

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3Â¥2021-05-21 19:27:18
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½­ººÇïÓ°Ñà

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by paramecium86 at 2021-05-21 11:14:09
G09 ±ØÐëÒªD.01ÒÔÉϵİ汾²Å¿ÉÒÔ¡£»òÕßÖ±½Ó¾Í»»G16ÁË¡£²»¹ýwin°æµÄG16 ҲûÓй㷺´«²¥µÄ¹²Ïí°æ¡£¿ÉÒÔÕÒµ½µÄwin°æµÄÓ¦¸ÃÊÇG09W D.01

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