I need to calculate BSSE.
I got the following error message.
QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
#HF/6-31G(D) COUNTERPOISE=2
'
Last state="GCL"
TCursr= 910 LCursr= 13
Error termination via Lnk1e in C:\G98W\l1.exe.
Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Herewith I have attached my input file and output file.
Could you please anyone help me to rectify this error.
Thanks
There is a blank line at the beginning of the input file (above ``# hf/6-31g(d) counterpoise=2``), delete it and try again.
Thank you very much for helping me to find an error in my input file.
I already deleted the first line and run. Then I got another error as follows.
“Atoms in 1 layers/fragments were specified but there should be 2.
Error termination via Lnk1e in C:\G03W\l101.exe at Sat Dec 07 14:28:56 2019.”
If you could please let me know how to rectify it.
Herewith I have attached my input file and output file.
Thanks Again.
It seems to me that you are trying to calculate interaction energy between two molecules but you have only one molecule in your input file.
P.S. I am not sure that HF is the best choice for the interaction energy calculations since it does not take into account correlation energy. MP2 method or at least some DFT functional like B3LYP (with correction for dispersion) should be much better.
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