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标题: opt的一个报错应该怎么解决？ [打印本页]

作者
Author: Abandon-fmt 时间: 2019-10-29 18:50
标题: opt的一个报错应该怎么解决？
做一个最简单的opt，一个33原子的分子，输入文件是：
%NProcShared=32
%Chk=1.chk
#p M062X/def2TZVP opt em=GD3BJ

Title

0 1

【坐标】

报错信息是：
Rotational constants (GHZ):          0.9096090          0.2961378          0.2405790
Leave Link  202 at Tue Oct 29 16:28:14 2019, MaxMem= 104857600 cpu:             2.3 elap:             0.1
(Enter /gpfs/home/xycui/softwares/g16/l301.exe)
Standard basis: def2TZVP (5D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
There are 684 symmetry adapted cartesian basis functions of A symmetry.
There are 604 symmetry adapted basis functions of A symmetry.
604 basis functions, 970 primitive gaussians, 684 cartesian basis functions
62 alpha electrons    62 beta electrons
   nuclear repulsion energy    1179.4991861972 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=141
NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DS8: Unable to choose the S8 parameter, IExCor= 4336 IXCFnc= 55 ScaHFX=  0.540000 IDFTD=4
Error termination via Lnk1e in /gpfs/home/xycui/softwares/g16/l301.exe at Tue Oct 29 16:28:14 2019.
Job cpu time:    0 days  0 hours  0 minutes 13.7 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.7 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

请教各位大神，这个报错应该怎么解决？感恩

作者
Author: 我本是个娃娃 时间: 2019-10-29 20:02
#p M062X/def2TZVP opt em=GD3

There is no BJ parameter for M06-2X

作者
Author: Abandon-fmt 时间: 2019-10-29 20:52

我本是个娃娃发表于 2019-10-29 20:02
#p M062X/def2TZVP opt em=GD3

There is no BJ parameter for M06-2X

好的，谢谢~

作者
Author: sobereva 时间: 2019-10-30 03:51
仔细看此文
DFT-D色散校正的使用
http://sobereva.com/210

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