量子化学计算Aβ25-35片段0 - 离问题结束还有 14 天 23 小时 %mem=4GB%nprocs=4Will use up to 4 processors via shared memory.%chk=00a.chk------------------------------------------------# opt=(calcfc,tight) freq=noraman hf/6-31+g(d,p)----
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量子化学计算Aβ25-35片段0 - 离问题结束还有 14 天 23 小时 %mem=4GB%nprocs=4Will use up to 4 processors via shared memory.%chk=00a.chk------------------------------------------------# opt=(calcfc,tight) freq=noraman hf/6-31+g(d,p)----
量子化学计算Aβ25-35片段
0 - 离问题结束还有 14 天 23 小时
%mem=4GB
%nprocs=4
Will use up to 4 processors via shared memory.
%chk=00a.chk
------------------------------------------------
# opt=(calcfc,tight) freq=noraman hf/6-31+g(d,p)
------------------------------------------------
1/7=10,10=4,18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/10=4,18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Symbolic Z-matrix:
Charge and multiplicity card seems defective:
Charge is bogus.
WANTED AN INTEGER AS INPUT.
FOUND A STRING AS INPUT.
Title Card Required
Error termination via Lnk1e in /public/software/gauss/g03/l101.exe at Fri Nov 19 10:42:44 2010.
Job cpu time:0 days 0 hours 0 minutes 5.2 seconds.
File lengths (MBytes):RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1
哪里有错?
量子化学计算Aβ25-35片段0 - 离问题结束还有 14 天 23 小时 %mem=4GB%nprocs=4Will use up to 4 processors via shared memory.%chk=00a.chk------------------------------------------------# opt=(calcfc,tight) freq=noraman hf/6-31+g(d,p)----
输入文件有误.电荷,多重度那里写的不对.