标题: 激发态结构优化l914.exe报错 [打印本页] 作者Author: 二掌柜的 时间: 2019-3-5 09:04 标题: 激发态结构优化l914.exe报错 做一个激发态构型优化算荧光，出现如下报错，网上查了一下可能是内存不够，但是我修改了，还是有同样的报错信息。详细见附件，谢谢 %mem=1000MW
%nprocshared=24
Will use up to 24 processors via shared memory.
------------------------------------
#p opt m062x/6-31g(d,p) formcheck td
......
NMat= 12 NSing= 8 JSym2X= 0. New state 1 was old state 2
New state 2 was old state 3
No map to state 3
Excitation Energies [eV] at current iteration:
Root 1 : 1.834840063355043
Root 2 : 2.739306175860196
Root 3 : 4.282609827934478
OrtVc1: Ph=1 IOff= 0 IPass=20 DotMx1= 2.40D-03
OrtVc1: Ph=1 M= 208104 NPass=20 Test1= 1.00D+00 Small= 2.08D-07 VSmall= 1.00D-12
OrtVc1 failed #1.
Error termination via Lnk1e in /soft/apps/Paid//g09/l914.exe at Tue Mar 5 08:25:49 2019.
Job cpu time: 0 days 17 hours 28 minutes 19.2 seconds.
File lengths (MBytes): RWF= 2799 Int= 0 D2E= 0 Chk= 53 Scr= 1