Alex Granovsky
gran@classic.chem.msu.su
Huckel guess does not support Th with this particular ECP.
Use the following header:
$CONTRL SCFTYP=UHF RUNTYP=ENERGY MAXIT=100 MULT=7 ECP=READ d5=.t. $END
$guess guess=hcore $end
! Using SOSCF as DIIS has problems to converge this system:
$SCF DIRSCF=.TRUE. diis=0 soscf=.t. $END
Regards,
Alex Granovsky
On Sun Jun 5 '11 5:37am, ganymede wrote
---------------------------------------
>Hi, all
> I have got a strange error when run following input:
>
>
> $CONTRL SCFTYP=UHF RUNTYP=ENERGY MAXIT=30 MULT=7 ECP=READ $END
> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END
> $SCF DIRSCF=.TRUE. $END
> $DATA
>Title
>C1
>Th 90.0 0.09526 0.00000 0.00000
>S 7
> 1 1834.8687000 0.0014680
> 2 274.5242800 0.0060940
> 3 22.1589870 -0.4781150
> 4 17.4471510 1.2447620
> 5 10.0221390 -1.4731330
> 6 2.4475020 1.1370390
> 7 1.2480240 0.3262195
>S 7
> 1 1834.8687000 -0.0013650
> 2 274.5242800 -0.0054400
> 3 22.1589870 0.2205030
> 4 17.4471510 -0.6369360
> 5 10.0221390 0.8710630
> 6 2.4475020 -1.1352220
> 7 1.2480240 -0.3403006
>S 7
> 1 1834.8687000 0.0005130
> 2 274.5242800 0.0020420
> 3 22.1589870 -0.0720310
> 4 17.4471510 0.2128480
> 5 10.0221390 -0.2992180
> 6 2.4475020 0.4298010
> 7 1.2480240 0.1453152
>S 1
> 1 0.5715760 1.0000000
>S 1
> 1 0.2715260 1.0000000
>S 1
> 1 0.0771470 1.0000000
>S 1
> 1 0.0325470 1.0000000
>S 1
> 1 0.0100000 1.0000000
>P 6
> 1 368.6037500 0.0011550
> 2 84.9639590 0.0058000
> 3 14.3363210 0.1258890
> 4 9.0364760 -0.3137010
> 5 7.0510730 -0.0676230
> 6 2.9648710 0.6216730
>P 6
> 1 368.6037500 -0.0007210
> 2 84.9639590 -0.0038530
> 3 14.3363210 -0.0789750
> 4 9.0364760 0.2632260
> 5 7.0510730 -0.0721940
> 6 2.9648710 -0.4279380
>P 1
> 1 1.5694130 1.0000000
>P 1
> 1 0.7570400 1.0000000
>P 1
> 1 0.3705130 1.0000000
>P 1
> 1 0.1666610 1.0000000
>P 1
> 1 0.0500000 1.0000000
>D 6
> 1 83.1947540 0.0006530
> 2 64.7692080 -0.0004340
> 3 14.4198460 0.0691860
> 4 10.6616640 -0.1694730
> 5 3.3354580 0.4239950
> 6 1.7019680 0.5092150
>D 6
> 1 83.1947540 0.0001160
> 2 64.7692080 -0.0003410
> 3 14.4198460 -0.0181450
> 4 10.6616640 0.0485630
> 5 3.3354580 -0.1497090
> 6 1.7019680 -0.1832080
>D 1
> 1 0.8260270 1.0000000
>D 1
> 1 0.3452310 1.0000000
>D 1
> 1 0.1364130 1.0000000
>D 1
> 1 0.0500000 1.0000000
>F 5
> 1 89.9833500 0.0000220
> 2 35.6813290 0.0011420
> 3 4.3605180 0.0566350
> 4 2.5348720 0.2356420
> 5 1.1229930 0.3919200
>F 1
> 1 0.4574110 1.0000000
>F 1
> 1 0.1740740 1.0000000
>F 1
> 1 0.0590870 1.0000000
> $END
> $ECP
>TH-ECP GEN 60 3
> 1
> 82.90872723 2 7.38076589
> 2
> 455.05596763 2 14.77642413
> -82.90872723 2 7.38076589
> 2
> 177.69179070 2 9.08318434
> -82.90872723 2 7.38076589
> 2
> 197.23270511 2 9.65385771
> -82.90872723 2 7.38076589
> $END
>Then i run this input, i got :
>.......
> INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
> LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
> FROM LOSING THAN WE DO FROM WINNING.
> CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
> THE WORLD!
> ILLEGAL GENERAL BASIS FUNCTION REQUESTED.
>
>
>The basis file is download from the EMSL, and it run well in other code, what wrong in my situation?
>Best Regards