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updated charge error and gamess header file syntax
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,4 +1,6 @@ | ||
! Calculation of molecular orbitals | ||
! using a small and quick basis set | ||
$CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF ICHARG=0 MAXIT=60 $END | ||
$CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF | ||
icharg=0 | ||
MAXIT=60 $END | ||
$BASIS GBASIS=STO NGAUSS=3 $END |
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,7 +1,24 @@ | ||
!Calculate solvent effects | ||
$SYSTEM MWORDS=125 $END | ||
$BASIS GBASIS=PM3 $END | ||
$CONTRL SCFTYP=RHF RUNTYP=ENERGY ICHARG=0 $END | ||
$PCM SOLVNT=WATER MXTS=15000 ICAV=1 IDISP=1 $END | ||
$TESCAV MTHALL=4 NTSALL=60 $END | ||
|
||
$system | ||
mwords=125 | ||
$end | ||
$basis | ||
gbasis=PM3 | ||
$end | ||
$contrl | ||
scftyp=RHF | ||
runtyp=energy | ||
icharg=0 | ||
$end | ||
|
||
$pcm | ||
solvnt=water | ||
mxts=15000 | ||
icav=1 | ||
idisp=1 | ||
$end | ||
$tescav | ||
mthall=4 | ||
ntsall=60 | ||
$end | ||
|
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,5 +1,14 @@ | ||
! Vibration calculation after a 30 step | ||
! geometry optimisation via PM3 | ||
$BASIS GBASIS=PM3 $END | ||
$CONTRL SCFTYP=RHF RUNTYP=HESSIAN ICHARG=0 MAXIT=60 $END | ||
|
||
$basis | ||
gbasis=PM3 | ||
$end | ||
|
||
$contrl | ||
scftyp=RHF | ||
runtyp=hessian | ||
icharg=0 | ||
maxit=60 | ||
$end | ||
|
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