5
$\begingroup$

I want to run a SCRF calculation in Gaussian for a molecule. This has been done as standard with several geometries without issue using the aug-cc-pvtz basis and the externaliteration keyword.

I've run into an issue when attempting to run Iodine, as the basis i chose does not include it. I've tried running the following input file:

#P PBEPBE/gen Integral=(DKH2,Acc2E=12) SCRF=(IEFPCM,ExternalIteration,Read)

Comment

0 1
  6    3.3201280000    0.0000090000    0.0000180000
  6    2.6240380000    1.2000870000    0.0000140000
  6    1.2356900000    1.2073170000    0.0000040000
  6    0.5527080000   -0.0000250000    0.0000060000
  6    1.2357050000   -1.2073240000    0.0000120000
  6    2.6240810000   -1.2000630000    0.0000170000
  1    4.4010450000    0.0000380000    0.0000230000
  1    3.1592970000    2.1397220000    0.0000150000
  1    0.6936620000    2.1421070000   -0.0000010000
  1    0.6937300000   -2.1421460000    0.0000100000
  1    3.1593300000   -2.1397030000    0.0000200000
 53   -1.5407770000    0.0000000000   -0.0000090000

Eps=2.0
PrintSpheres
NSph=12

3.3201280000    0.0000090000    0.0000180000    3.21    1.1
2.6240380000    1.2000870000    0.0000140000    3.21    1.1
1.2356900000    1.2073170000    0.0000040000    3.21    1.1
0.5527080000    -0.0000250000    0.0000060000    3.21    1.1
1.2357050000    -1.2073240000    0.0000120000    3.21    1.1
2.6240810000    -1.2000630000    0.0000170000    3.21    1.1
4.4010450000    0.0000380000    0.0000230000    2.27    1.1
3.1592970000    2.1397220000    0.0000150000    2.27    1.1
0.6936620000    2.1421070000    -0.0000010000    2.27    1.1
0.6937300000    -2.1421460000    0.0000100000    2.27    1.1
3.1593300000    -2.1397030000    0.0000200000    2.27    1.1
-1.5407770000    0.0000000000    -0.0000090000    3.74    1.1

C H 0
aug-cc-pvtz
****
I 0
dgdzvp
****

This crashes on execution.

I have ran the same calculation without the SCRF related keywords and section without issue, so it must be something with the way i'm putting the solvent specifications.

I have tried switching places of the SCRF section and the basis set specification but it still doesn't run.

How does one go about running this?

edit: output from gaussian gives the following line before quitting

 ----------------------------------------------------------------------
 #P PBEPBE/gen Integral=(DKH2,Acc2E=12) SCRF=(IEFPCM,ExternalIteration
 ,Read)
 ----------------------------------------------------------------------
 External iterations require gradients.
$\endgroup$
1
  • $\begingroup$ I have also removed and added spaces in between the basis set specs. and the scrf specs. $\endgroup$
    – ggerez
    May 12 at 9:34

1 Answer 1

5
$\begingroup$

You may try to add the keyword 'force' into the Route Section of Gaussian. But there are some other things to be noted: all-electron relativistic basis set (e.g. ANO-RCC series, cc-pVnZ-DK, etc) should be used with the DKH2 Hamiltonian. The usage of common all-electron basis set aug-cc-pvtz for H, C and dgdzvp for I is not that reasonable/rational.

$\endgroup$

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.