Alex Granovsky
gran@classic.chem.msu.su
the correct input file is as follows:
$CONTRL SCFTYP=RHF RUNTYP=energy UNITS=angs d5=.t. $END $SYSTEM TIMLIM=15 MEMORY=2000000 $END $GUESS GUESS=HUCKEL $END $DATA N2 .... Ground State cc-pVQZ C1 N 7 0 0 -0.549 S 9 1 45840.0000000 0.0000920 2 6868.0000000 0.0007170 3 1563.0000000 0.0037490 4 442.4000000 0.0155320 5 144.3000000 0.0531460 6 52.1800000 0.1467870 7 20.3400000 0.3046630 8 8.3810000 0.3976840 9 3.5290000 0.2176410 S 9 1 45840.0000000 -0.0000200 2 6868.0000000 -0.0001590 3 1563.0000000 -0.0008240 4 442.4000000 -0.0034780 5 144.3000000 -0.0119660 6 52.1800000 -0.0353880 7 20.3400000 -0.0800770 8 8.3810000 -0.1467220 9 3.5290000 -0.1163600 S 1 1 1.0540000 1.0000000 S 1 1 0.4118000 1.0000000 S 1 1 0.1552000 1.0000000 P 3 1 49.3300000 0.0055330 2 11.3700000 0.0379620 3 3.4350000 0.1490280 P 1 1 1.1820000 1.0000000 P 1 1 0.4173000 1.0000000 P 1 1 0.1428000 1.0000000 D 1 1 2.8370000 1.0000000 D 1 1 0.9680000 1.0000000 D 1 1 0.3350000 1.0000000 F 1 1 2.0270000 1.0000000 F 1 1 0.6850000 1.0000000 G 1 1 1.4270000 1.0000000 N 7 0 0 0.549 S 9 1 45840.0000000 0.0000920 2 6868.0000000 0.0007170 3 1563.0000000 0.0037490 4 442.4000000 0.0155320 5 144.3000000 0.0531460 6 52.1800000 0.1467870 7 20.3400000 0.3046630 8 8.3810000 0.3976840 9 3.5290000 0.2176410 S 9 1 45840.0000000 -0.0000200 2 6868.0000000 -0.0001590 3 1563.0000000 -0.0008240 4 442.4000000 -0.0034780 5 144.3000000 -0.0119660 6 52.1800000 -0.0353880 7 20.3400000 -0.0800770 8 8.3810000 -0.1467220 9 3.5290000 -0.1163600 S 1 1 1.0540000 1.0000000 S 1 1 0.4118000 1.0000000 S 1 1 0.1552000 1.0000000 P 3 1 49.3300000 0.0055330 2 11.3700000 0.0379620 3 3.4350000 0.1490280 P 1 1 1.1820000 1.0000000 P 1 1 0.4173000 1.0000000 P 1 1 0.1428000 1.0000000 D 1 1 2.8370000 1.0000000 D 1 1 0.9680000 1.0000000 D 1 1 0.3350000 1.0000000 F 1 1 2.0270000 1.0000000 F 1 1 0.6850000 1.0000000 G 1 1 1.4270000 1.0000000 $END
Regards,
Alex Granovsky
On Fri Oct 10 '08, Alexandre M Dias wrote
-----------------------------------------
>>Excuse me, see my input file:
>$CONTRL SCFTYP=RHF RUNTYP=energy UNITS=angs $END
> $SYSTEM TIMLIM=15 MEMORY=2000000 $END
> $GUESS GUESS=HUCKEL $END
> $DATA
> N2 .... Ground State cc-pVQZ
> C1
> N 7
> N 7 0.0 0.0 0.549
>S 9
> 1 45840.0000000 0.0000920
> 2 6868.0000000 0.0007170
> 3 1563.0000000 0.0037490
> 4 442.4000000 0.0155320
> 5 144.3000000 0.0531460
> 6 52.1800000 0.1467870
> 7 20.3400000 0.3046630
> 8 8.3810000 0.3976840
> 9 3.5290000 0.2176410
>S 9
> 1 45840.0000000 -0.0000200
> 2 6868.0000000 -0.0001590
> 3 1563.0000000 -0.0008240
> 4 442.4000000 -0.0034780
> 5 144.3000000 -0.0119660
> 6 52.1800000 -0.0353880
> 7 20.3400000 -0.0800770
> 8 8.3810000 -0.1467220
> 9 3.5290000 -0.1163600
>S 1
> 1 1.0540000 1.0000000
>S 1
> 1 0.4118000 1.0000000
>S 1
> 1 0.1552000 1.0000000
>P 3
> 1 49.3300000 0.0055330
> 2 11.3700000 0.0379620
> 3 3.4350000 0.1490280
>P 1
> 1 1.1820000 1.0000000
>P 1
> 1 0.4173000 1.0000000
>P 1
> 1 0.1428000 1.0000000
>D 1
> 1 2.8370000 1.0000000
>D 1
> 1 0.9680000 1.0000000
>D 1
> 1 0.3350000 1.0000000
>F 1
> 1 2.0270000 1.0000000
>F 1
> 1 0.6850000 1.0000000
>G 1
> 1 1.4270000 1.0000000
>$END
>
>
>
>On Thu Oct 9 '08, Alex Granovsky wrote
>--------------------------------------
>>Hi,
>>it seems you have syntax error in your input,
>>e.g. missed empty line after the end of input for each atom...
>>Regards,
>>Alex Granovsky
>>
>>
>>On Thu Oct 9 '08, Alexandre M Dias wrote
>>----------------------------------------
>>>Hi all
>>>How I do N2 single point RHF calculation without symmetry (C1) with cc-pVQZ basis set ?
>>>I am asking because the Gamess return a error message: incapacity to calculate integrals to M and N shells.
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