计算化学公社

标题: 高斯如何给TPSSH泛函加色散矫正 [打印本页]

作者
Author: BinWang 时间: 2025-9-18 21:31
标题: 高斯如何给TPSSH泛函加色散矫正
各位老师：
   我计算一个金团簇，用高斯给TPSSH加色散矫正报错如下：16  Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
1717 3064 basis functions,  5395 primitive gaussians,  3271 cartesian basis functions
1718 664 alpha electrons    664 beta electrons
1719       nuclear repulsion energy    68474.4417427423 Hartrees.
1720  IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX=  0.100000
1721  ScaDFX=  0.900000  0.900000  1.000000  1.000000 ScalE2=  1.000000  1.000000
1722  IRadAn=    5 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=141
1723  NAtoms=  275 NActive=  275 NUniq=  275 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
1724  Integral buffers will be 131072 words long.
1725  Raffenetti 2 integral format.
1726  Two-electron integral symmetry is turned off.
1727  R6DS8: Unable to choose the S8 parameter, IExCor= 2523 IXCFnc= 35 ScaHFX=  0.100000 IDFTD=4
1728  Error termination via Lnk1e in /public/share/apps/gaussian/g16C01/g16/l301.exe at Thu Sep 18 20:24:40 2025.
1729  Job cpu time:    0 days  0 hours  0 minutes  0.8 seconds.
1730  Elapsed time:    0 days  0 hours  0 minutes  0.2 seconds.
1731  File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

我的输入文件是#p  tpssh nosymm genecp  SCRF=(PCM,Solvent=Acetonitrile)  EmpiricalDispersion=GD3BJ，
这个报错是色散矫正引起的错误，用em=gd3也报错。
请问该怎么给tpssh添加色散矫正

作者
Author: Xx_DerEnTh 时间: 2025-9-18 21:39
http://sobereva.com/210

作者
Author: BinWang 时间: 2025-9-19 09:41

Xx_DerEnTh 发表于 2025-9-18 21:39
http://sobereva.com/210

非常感谢老师回复

欢迎光临计算化学公社 (http://bbs.keinsci.com/)