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.