24小时热门版块排行榜

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

quantum999

金虫 (著名写手)

应助: 15 (小学生)
金币: 2146.3
散金: 39
帖子: 1426
在线: 198.2小时
虫号: 41283
注册: 2004-03-05
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】请教g03e01td出错

输出错误
Polarizable Continuum Model (PCM)
=================================
Model             : C-PCM.
Atomic radii       : UA0 (Simple United Atom Topological Model).
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : Matrix inversion.
Cavity             : GePol (RMin=0.200 OFac=0.890).
                     Default sphere list used, NSphG= 80.
                     Tesserae with average area of 0.200 Ang**2.
Solvent             : THF, Eps    = 7.580000
                           Eps(inf)= 1.971000
                           RSolv = 2.560000 Ang.
------------------------------------------------------------------------------
Excessive number of vertices on a tessera.
Error termination via Lnk1e in 。。。/gaussian/g03-RevE.01/g03/l301.exe at Thu Apr 23 04:58:27 2009.
Job cpu time:  0 days  0 hours  1 minutes 47.0 seconds.
File lengths (MBytes):  RWF=    13 Int=    0 D2E=    0 Chk= 137 Scr=    1

输入关键词部分# b3lyp/6-31G* td=(singlets,nstates=50) scrf=(cpcm,solvent=thf) scf=tight  Test

以前没遇到过，怎么会事呢？

[ Last edited by quantum999 on 2009-4-24 at 08:50 ]

回复此楼