CCL:G: Syntax error in Gaussian input file
- From: Herbert Fruchtl
<herbert.fruchtl]_[st-andrews.ac.uk>
- Subject: CCL:G: Syntax error in Gaussian input file
- Date: Mon, 10 Jun 2013 23:17:31 +0100
Sent to CCL by: Herbert Fruchtl [herbert.fruchtl,+,st-andrews.ac.uk]
There's a typo in the basis set. It should be 6-31+g(d), not
6-31g+(d).
HTH,
Herbert
On 10/06/13 19:29, Silas Silva silas.silva]~[ufabc.edu.br wrote:
Sent to CCL by: Silas Silva [silas.silva#%#ufabc.edu.br]
Hello all!
I'm administrator of a supercomputing system. Much of our users run
chemistry software.
Recently, a user came up with a syntax error in her input file. This
syntax error happens both in Gaussian 03 and Gaussian 09.
Unfortunatelly, I couldn't help her, but I decided to come to this
forum and ask experts. Below, I transcribe the error message and the
whole input file.
Can you please help me?
Thanks!
---
The error:
QPErr --- A syntax error was detected in the input line.
inglets,nstates=55) olyp/6-31g+(d)
---
Part of the file:
%chk=F_n2acc_1_td_va_BL
%mem=46GB
%nprocshared=8
#p td=(singlets,nstates=55) olyp/6-31g+(d)
F_n2acc_1_td_va_BL
-1 1
C -3.23822700 6.57445500 0.17417400
C -1.83011200 6.66437000 0.03801300
...
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
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The University of St Andrews is a charity registered in Scotland:
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