gaussian与xtb联用报错运行问题

chenfei · 发表于 Post on 2024-10-4 10:21:52

输入文件：
%chk=mol.chk
%nproc=1
#P opt(ts,calcfc,noeigen,nomicro) external='./xtb.sh'

Title Card Required

0 1
N                -2.35154500 10.82109900 1.57914900
H                -1.44532600 11.17542000 1.34830800
C                -2.48772000 9.47345500 2.16301400
H                -3.36031300 9.42922400 2.77248500
C                -2.61622800 8.47213900 0.98706600
H                -3.36144300 8.84451300 0.32579000
H                -1.66627500 8.42076200 0.49411300
C                -3.07066400 7.03553700 1.38788900
C                -2.64050000 5.98952700 0.63378600
H                -1.87721600 6.14091800 -0.09982800
C                -3.25547100 4.58775400 0.81869700
H                -2.93526400 3.77621400 0.19721800
C                -4.04397700 6.77017800 2.56054300
H                -4.29638900 7.55381100 3.24233700
C                -4.59400300 5.52862800 2.71552900
H                -5.30135900 5.34868400 3.49761100
C                -4.21292500 4.38563200 1.75436600
O                -4.86119500 3.10979600 1.84417200
H                -5.16765000 2.96105000 2.73639600
C                -1.23801300 9.18730800 3.02458200
O                -0.22669900 8.98727000 3.77035400

输出文件报错：

Rotational constants (GHZ):    0.0169455    0.0074268    0.0060466
Leave Link  202 at Fri Oct 04 10:13:33 2024, MaxMem= 33554432 cpu:    0.0
(Enter E:\gw\gw\G09W\l301.exe)
Standard basis: Dummy (5D, 7F)
There are 171 symmetry adapted basis functions of A symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
171 basis functions, 171 primitive gaussians, 171 cartesian basis functions
121 alpha electrons    121 beta electrons
   nuclear repulsion energy    2048.2079355314 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
NAtoms=  171 NActive=  171 NUniq=  171 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Leave Link  301 at Fri Oct 04 10:13:33 2024, MaxMem= 33554432 cpu:    0.0
(Enter E:\gw\gw\G09W\l402.exe)
External calculation of energy, first and second derivatives.
Running external command "./xtb.sh R"
      input file    "E:\gw\gw\G09W\Scratch\gxx.EIn"
      output file    "E:\gw\gw\G09W\Scratch\gxx.EOu"
      message file    "E:\gw\gw\G09W\Scratch\gxx.EMs"
CreateProcess failed

是按照sob老师发的Gaussian与xtb联用的帖子进行操作，不知道目前存在什么问题运行不下去？
请求指教！