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I want to obtain the single point energy of a Ni-complex molecule, with a mixed basis set using the Gen keyword. The input is:

%nprocshared=4
%mem=1500MB
%chk=61++.chk
# b3lyp/gen

title

atom coordinates

P C H N O 0
6-311++G(d,p)
****
Ni 0
cc-pVDZ

but I get this error:

QPErr --- A syntax error was detected in the input line.

'

Last state= "Top" TCursr= 2959 LCursr= 0 Error reading general basis specification. Error termination via Lnk1e in C:\G09W\l301.exe Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds.

I would be grateful if you could help me to solve this problem.

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1 Answer 1

4
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You just need to add the name of basis set again for Ni at the end of the input

Your input should be

%nprocshared=4
%mem=1500MB
%chk=61++.chk
# b3lyp/gen

title

atom coordinates

P C H N O 0
6-311++G(d,p)
****
Ni 0
cc-pVDZ
****

Ni 0
cc-pVDZ
$\endgroup$
3
  • 2
    $\begingroup$ Could just be that I haven't run Gaussian in awhile, but doesn't it just need the last **** to finish the basis specification (and one last blank line to end the file)? I don't see why the specification for Ni would need to be repeated. $\endgroup$
    – Tyberius
    Feb 15 at 14:38
  • $\begingroup$ You are right. There are two option: 1- He needs two blank lines not only one blank line, or he can do what I did to solve the problem and include ECP. $\endgroup$ Feb 15 at 14:57
  • 2
    $\begingroup$ Note that the use of these basis sets is ill-advised for DFT: cc-pVXZ is suboptimal and Pople sets are obsolete, the 6-311G sets are especially infamous for their many errors. You can just replace b3lyp/gen with b3lyp/def2SVP for a modern split-valence polarized basis, or b3lyp/def2TZVP for polarized triple-zeta basis. $\endgroup$ Feb 20 at 13:46

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