# 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