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Re: Failure in projecting lower to higher basis set

Thomas Pijper
thomaspijper@hotmail.com


Dear Pejer,

You cannot specify both a $BASIS group and a basis in $DATA; this is why Firefly sees "D" and "P" as atoms. When projecting a 6-31G basis onto a 6-31G(d,p) basis, you should specify only the larger basis (either in $BASIS or $DATA). NEXTRA instructions already tell Firefly which functions will be added, so it is not necessary to specify these elsewhere.

You NEXTRA input seems to be incorrect though. A d function consists of 6 functions and a p functions of 3 functions, however, you have specified 1 additional function per atom.

In addition, you should normally not use D5=.T. with the 6-31G(d,p) basis, unless you have a very specific reason to do so. This basis was designed for use with Cartesian functions, i.e. D5=.F.


Kind regards,
Thom



On Tue Apr 8 '14 3:27am, pejer wrote
------------------------------------
>Dear Firefly users,

>When projecting 6-31G to 6-31G(d,p), I used this input

> $CONTRL SCFTYP=RHF DFTTYP=PBE0 RUNTYP=OPTIMIZE
>  MAXIT=200 MULT=1 LOCAL=NONE ICUT=11
>  ITOL=30 D5=1 $END
> $SYSTEM KDIAG=0 FASTF=.TRUE. $END
> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
> $GUESS GUESS=MOREAD NORB=144 EXTRA=.T. PRTMO=.TRUE. $END
> $EXTRAF NEXTRA(1)=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
>                   1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
>             1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
>             1,1,1,1,1,1,1,1,1,1,1 $END
> $INTGRL PACKAO=.TRUE. $END
> $SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6
>  EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
>  DIIS=.TRUE. SOSCF=.FALSE. $END
> $STATPT OPTTOL=0.0001 NSTEP=300 Method=GDIIS HESS=GUESS $END
> $DATA
>basis_631Gdp
>C1
> C           6.0 -14.3975309994  -0.5971184103   0.2256465666
>  D   1
>  1      0.8000000              1.0000000
> C           6.0 -14.1745031365   0.7143825084  -0.1993033540
>  D   1
>  1      0.8000000              1.0000000
> H           1.0 -14.9984299747   1.3127999983  -0.5747854876
>  P   1
>  1      1.1000000              1.0000000  
> H           1.0 -12.7245183967   2.2752834334  -0.5115207813
>  P   1
>  1      1.1000000              1.0000000
> N           7.0 -10.5529967291   1.1197437134   0.3937228888
>  D   1
>  1      0.8000000              1.0000000
>....................
> $END
> $VEC
>....................
> $END
>
>
>and the error message appear in the output file:
>
>
>                    1              H              P              1        

>  1  C              15.4107569     29.7330282     14.4116746     15.4107569    
>  2  D               1.0000000 *   15.4134309      0.0000000 *    1.0000000 *  
>  3  1               0.0000000 *   14.4222749      1.0000000 *    0.0000000 *  
>........................
>211  H              14.1128953      1.7194413 *   15.1026350     14.1128953    
>212  P               1.0000000 *   15.4134309      0.0000000 *    1.0000000 *  
>213  1               0.0000000     14.4222749      1.0000000 *    0.0000000 *  
>214  H              14.4222749      0.0000000     15.4134309     14.4222749    
>215  P               1.0000000 *   15.4134309      0.0000000      1.0000000 *  
>216  1               0.0000000 *   14.4222749      1.0000000 *    0.0000000    

>  * ... LESS THAN  3.000

> **** THERE ARE ATOMS LESS THAN   0.100 APART, QUITTING... ****
>
>
>Why the program detect "D" and "P" as chemical symbol, not the basis? Is my input wrong?
>
>
>I would really appreciate for any help.

>Best regards


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