Dear Quantum Chemistry experts,
I am trying to run a GAMESS calculation with an external basis. The purpose is to simply test the input format with the basis set information added to $Data section in the input file. Below you can find an example of H2O molecule that I am trying to run it with the 3-21G basis set supplied from the EMSL repository. I have already managed to solve this test calculation with an input card of the 3-21G basis set read from the $BASIS control statement. Would be really helpful if anyone can correct the error in the input file as I constantly get an error.
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$CONTRL SCFTYP=MCSCF MPLEVL=2 COORD=UNIQUE $END
$SYSTEM timlim=5700 mwords=1000 $end
$GUESS GUESS=HUCKEL $END
$DET NCORE=1 NACT=6 NELS=8 $END
$MCQDPT NSTATE=1 ISTSYM=1 REFWGT=.TRUE. $END
$DATA
WATER...3-21G BASIS...FORS-MCSCF...
Cnv 2
OXYGEN 8.0 0.0 0.0 0.0
HYDROGEN 1.0 0.0 0.7572157 0.5865358
OXYGEN
S 3
1 0.3220370000E+03 0.5923939339E-01
2 0.4843080000E+02 0.3514999608E+00
3 0.1042060000E+02 0.7076579210E+00
L 2
1 0.7402940000E+01 -0.4044535832E+00 0.2445861070E+00
2 0.1576200000E+01 0.1221561761E+01 0.8539553735E+00
L 1
1 0.3736840000E+00 0.1000000000E+01 0.1000000000E+01
HYDROGEN
S 2
1 0.5447178000E+01 0.1562849787E+00
2 0.8245472400E+00 0.9046908767E+00
S 1
1 0.1831915800E+00 1.0000000
$END
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I thank you in advance for time and consideration.
Regards
Dear Debapriya Chaudhuri ,
I didn't launch the calculation yet but if it is H2O molecule, don't you forget to add a hydrogen atom in your input ?
Dear Debapriya Chaudhuri ,
I am not a Quantum Chemistry experts, but regarding the GAMESS input maybe I can help. It seems that the error is in the input structure. You can try with the input file that I attached.
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