Thomas Pijper
thomaspijper@hotmail.com
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