GAMESS¶
This is mostly going to be a dump of some input types as base examples. There are others on the internet.
EFP¶
Generation¶
$contrl units=angs local=boys runtyp=makefp coord=cart icut=11
ICHARG=1 MULT=1 $end
$system mwords=8000 $end
$scf dirscf=.t. soscf=.f. diis=.t. $end
$basis gbasis=n311 ngauss=6 npfunc=2 ndfunc=3 nffunc=1
diffs=.t. diffsp=.t. $end
$local maxloc=2000 $end
$makefp frag=c4mpyr $end
$data
c4mpyr
c1
N 7.0 -0.5693307375 -0.7511716433 -0.8632986717
C 6.0 0.8052206568 -0.8927103621 -1.4601140350
C 6.0 -1.1058657708 0.5336124242 -1.4360946262
...
H 1.0 29.80069 31.99390 31.95162
H 1.0 27.57772 31.31398 32.87876
$end
Usage¶
$SYSTEM MWORDS=4000 MEMDDI=0 $END
$CONTRL SCFTYP=RHF RUNTYP=ENERGY MAXIT=100 ISPHER=1
DFTTYP=M06-2X QMTTOL=5.0E-6 $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. DIIS=.TRUE. DAMP=.TRUE.
SHIFT=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 DIFFSP=.TRUE. $END
$DFT NRAD=99 NLEB=590 $END
$DATA
OPT
C1
H 1.0 25.90439 27.84822 23.24570
C 6.0 26.47051 27.90215 24.16385
...
H 1.0 29.80069 31.99390 31.95162
H 1.0 27.57772 31.31398 32.87876
$END
$EFRAG
POSITION=FIXED
fragname=C4MPYR
A01N 31.653600 26.758130 33.903150
A04C 29.824920 25.169710 34.059840
A27C 34.844940 30.832950 33.228910
fragname=C4MPYR
A01N 24.343380 26.585780 28.336450
A04C 24.522630 24.326930 28.996910
A27C 22.280410 29.478840 31.294270
$END
$MSO4
EFP DATA FOR MSO4 SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
...
STOP
$END
$C4MPYR
EFP DATA FOR C4MPYR SCFTYP=RHF ... GENERATED WITH BASIS SET=XXX
COORDINATES (BOHR)
...
STOP
$END