0
$\begingroup$

I am new to Gaussian and want to calculate Hirshfeld charges from Gaussian 09 or 16.

I found this input file for Methanol:

%nproc=8
%mem=1600mb
# mPW1PW91/6-311+G(2df,2p) pop=Hirshfeld scf=tight
Methanol
0 1
8 -0.046153000 -0.751257000 0.000000000
6 -0.046153000 0.658469000 0.000000000
1 0.857779000 -1.062372000 0.000000000
1 -1.086394000 0.976180000 0.000000000
1 0.437376000 1.072716000 0.889654000
1 0.437376000 1.072716000 -0.889654000

but when I run it I get this error:

QPErr --- A syntax error was detected in the input line.
 p) Pop=Hirshfeld scf=tight Methanol 0 1
                            '
 Last state= "GCL"
 TCursr=      3523 LCursr=        51
 Error termination via Lnk1e in /opt/software/gaussian/g09.e01/l1.exe at Wed Aug 19 01:02:31 2020.
 Job cpu time:       0 days  0 hours  0 minutes  0.6 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=   

Any suggestion which part is the problem?

$\endgroup$
2
$\begingroup$
%nproc=8
%mem=1600mb
# mPW1PW91/6-311+G(2df,2p) pop=Hirshfeld scf=tight

Methanol

0 1
8 -0.046153000 -0.751257000 0.000000000
6 -0.046153000 0.658469000 0.000000000
1 0.857779000 -1.062372000 0.000000000
1 -1.086394000 0.976180000 0.000000000
1 0.437376000 1.072716000 0.889654000
1 0.437376000 1.072716000 -0.889654000


will do. All I did was to introduce blank lines after Route section (the one starting with #) and Title section (Methanol). Also, make sure that there is a blank line after the Molecule specification part. Gaussian is usually a convenient entry point to computational chemistry and you can find a lot of advice for it. The Gaussian manual is not bad, either. Have a look at this to get an impression about the syntax of input files - this is something Gaussian isn't forgiving about.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.