| 请教大佬。根据帖子http://sobereva.com/210计算TPSSh-D3BJ报错,是我没有修改环境变量的原因吗? gjif文件输入信息截取: %nprocshared=8 %mem=1200MW # TPSSh/def2svp opt freq=noraman em=GD3BJ IOp(3/174=1000000,3/175=2238200,3/177=452900,3/178=4655000) scrf(SMD,solvent=Dichloromethane) Title Card Required 0 1 N -6.19171000 1.67954000 -0.19414300 log文件报错内容截取: 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= 2523 IXCFnc= 35 ScaHFX= 0.100000 IDFTD=4 Error termination via Lnk1e in /opt/g16/g16/l301.exe at Wed Aug 11 19:59:44 2021. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 0.4 seconds. File lengths (MBytes): RWF= 384 Int= 0 D2E= 0 Chk= 18 Scr= 1 |
| 欢迎光临 计算化学公社 (http://bbs.keinsci.com/) | Powered by Discuz! X3.3 |