Hi,
I submitted a CISD job using the syntax indicated for CIS on page 214 of Gaussian’s understanding chemistry, but the job crashed because of incorrect syntax.
My .com file was:
%chk=pyrimidineisomer3+_1CISD.chk
%mem=400mw
%nproc=8
# CISD=(NStates=4)/aug-cc-pVTZ Pop=Reg
pyrimidine cation init geom from pyrimidineisomer3+_1.log optimized final CCSD geometry
1 2
7 -1.013004 -1.023688 0.000000
7 1.257779 -0.459984 0.000000
6 0.229443 -1.329309 0.000000
6 -1.337639 0.290345 0.000000
6 -0.341126 1.285594 0.000000
6 0.986267 0.876632 0.000000
1 -2.405334 0.539673 0.000000
1 -0.595889 2.348736 0.000000
1 2.222947 -0.800514 0.000000
1 1.843180 1.558230 0.000000
And the relevant part of the log file that shows the error is
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
21-Jun-2013
******************************************
%chk=pyrimidineisomer3+_1CISD.chk
%mem=400mw
%nproc=8
Will use up to 8 processors via shared memory.
--------------------------------------
# CISD=(NStates=4)/aug-cc-pVTZ Pop=Reg
--------------------------------------
QPErr --- A syntax error was detected in the input line.
# CISD=(NStates=4)/aug-cc-pVTZ Pop=Reg
'
Last state="GCL"
TCursr= 1046 LCursr= 2
Error termination via Lnk1e in /usr/local/g09/l1.exe at Fri Jun 21 14:10:38 2013.
If someone can see what I did wrong, please let me know. The Gaussian documentation in the G09 users guide has an output example, but no input examples.
Thanks!
Sam