PC GAMESS/Firefly-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

to use guess=rdmini, you have to provide
previously converged orbitals calculated
using MINI basis set and e.g., guess=huckel.

Did you provide proper $vec group in the input file?

What was the error message in the output file?

Regards,
Alex Granovsky



On Wed Nov 19 '08 12:26pm, Mahesh Bhatt wrote
---------------------------------------------
>Dear Sir,
>as you suggested in attached input file for rdmini for bcp in last October, I have tried to make calculation. But it terminates abnormally. My input is as follows:
>!*** PC GAMESS INPUT generated by Facio 11.4.1 ***
> $CONTRL ICHARG=0 MULT=1 SCFTYP=RHF RUNTYP=ENERGY LOCAL=NONE
>         COORD=UNIQUE NZVAR=0 MAXIT=300 NPRINT=7 NOSYM=0
>         PLTORB=.TRUE. EXETYP=RUN IREST=0 DFTTYP=B3LYP5
> $END
> $SYSTEM TIMLIM=600 MEMORY=90000000 $END
> $SCF  dirscf = 1   soscf = 1  $END
> $BASIS GBASIS=N31 NGAUSS=6
>        NDFUNC=1 NFFUNC=0 NPFUNC=1 DIFFSP=.FALSE. DIFFS=.FALSE.
> $END
> $GUESS GUESS=rdmini $END
> $ELDENS IEDEN=1 ICORBS(1)=225, 226 $END
> $ELPOT IEPOT=0 $END
> $CUBE CUBE=.TRUE. MESH=MEDIUM $END
>$soscf   crit = 1000000   $end
> $DATA
>*** \GAMESS\pcgamess_windows_p5\Facio\PDB1\Ca13(111) surface.pdb ***
>C1  0
>  Ca 20.0   0.000   0.000   0.000
>  Ca 20.0   3.950   0.000   0.000
>  Ca 20.0  -3.950   0.000   0.000
>  Ca 20.0   7.900   0.000   0.000
>  Ca 20.0  -7.900   0.000   0.000
>  Ca 20.0   1.980   3.940   0.000
>  Ca 20.0  -1.970   3.950   0.000
>  Ca 20.0  -5.920   3.950   0.000
>  Ca 20.0   5.930   3.950   0.000
>  CA 20.0   1.980  -3.950   0.000
>  CA 20.0   5.930  -3.950   0.000
>  CA 20.0  -1.970  -3.950   0.000
>  Ca 20.0  -5.920  -3.950   0.000
>  C   6.0  -2.828   3.588   4.192
>  C   6.0  -1.741   2.734   4.071
>  C   6.0  -1.847   1.383   4.430
>  C   6.0  -3.072   0.917   4.916
>  C   6.0  -4.162   1.773   5.031
>  C   6.0  -4.045   3.109   4.665
>  H   1.0  -2.727   4.645   3.925
>  H   1.0  -0.771   3.116   3.720
>  H   1.0  -5.111   1.394   5.420
>  H   1.0  -4.907   3.780   4.752
>  C   6.0   0.579   1.151   4.566
>  C   6.0   1.770   0.397   4.618
>  H   1.0   0.621   2.246   4.676
>  C   6.0   3.082   1.076   4.816
>  H   1.0   3.820   0.435   5.317
>  H   1.0   2.965   1.985   5.422
>  H   1.0   3.510   1.375   3.848
>  N   7.0   1.746  -0.940   4.513
>  C   6.0  -0.646   0.531   4.372
>  C   6.0   1.733  -5.051   4.621
>  C   6.0   0.532  -5.789   4.570
>  C   6.0  -0.685  -5.155   4.376
>  C   6.0   3.036  -5.748   4.822
>  H   1.0   0.561  -6.885   4.680
>  H   1.0   2.905  -6.655   5.427
>  H   1.0   3.781  -5.116   5.323
>  H   1.0   3.460  -6.053   3.854
>  N   7.0   1.727  -3.715   4.515
>  C   6.0  -3.118  -5.507   4.906
>  C   6.0  -1.896  -5.991   4.432
>  C   6.0  -1.806  -7.346   4.082
>  C   6.0  -2.904  -8.186   4.202
>  C   6.0  -4.117  -7.687   4.667
>  C   6.0  -4.218  -6.348   5.022
>  H   1.0  -0.837  -7.742   3.741
>  H   1.0  -2.815  -9.246   3.944
>  H   1.0  -4.988  -8.346   4.756
>  H   1.0  -5.162  -5.951   5.409
>  H   1.0  -3.177  -0.140   5.195
>  H   1.0  -3.212  -4.447   5.181
>  C   6.0  -0.661  -0.880   4.184
>  C   6.0   0.553  -1.591   4.319
>  C   6.0   0.543  -3.049   4.321
>  C   6.0  -0.680  -3.744   4.187
>  C   6.0  -1.851  -2.982   3.866
>  C   6.0  -1.842  -1.627   3.865
>  H   1.0  -2.776  -3.530   3.637
>  H   1.0  -2.760  -1.070   3.632
> $END
>When I applied this input and tried to make calculation, there was a message in Facio window as:

>GAMESS Energy Calculation has started.
>*** Please wait patiently. ***
>Calculation has finished.
>Execution of GAMESS terminated abnormally
>*** PC GAMESS Output***

>I would like to request you that previous input options for scf convergence was OK. Now Can I use this convergence input option to calculate rdmini?
>i am waiting for your reply.
>Sincerely
>Mahesh Bhatt
>University of Tsukuba
>Japan

[ This message was edited on Fri Nov 21 '08 at 0:05am by the author ]