DFT-D色散力校正
我的版本是高斯09,想加一个色散力校正,B3LYP,但是一直是语法错误,但是语法应该没问题,是不是我的版本不行?求一份可以进行色散力校正的版本,谢谢啦
%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 返回小木虫查看更多
G09 必须要D.01以上的版本才可以。或者直接就换G16了。不过win版的G16 也没有广泛传播的共享版。可以找到的win版的应该是G09W D.01
请问您有其他的版本资源吗
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十分感谢资源分享