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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.
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  • $\begingroup$ I have also removed and added spaces in between the basis set specs. and the scrf specs. $\endgroup$
    – ggerez
    May 12, 2022 at 9:34

1 Answer 1

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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.

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