kyoroski: [GAMESS] N-methylformamide (N-メチルホルムアミド)

2011/08/08

[GAMESS] N-methylformamide (N-メチルホルムアミド)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of N-methylformamide (N-メチルホルムアミド) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1111490191 2.3341484412 0.0009224784
O 8.0 -6.2582531133 1.9108535302 0.0016136473
N 7.0 -4.0211250547 1.5176287176 -0.0074759904
H 1.0 -4.8700857829 3.4096514099 0.0059422612
C 6.0 -2.6591012402 1.9816980812 0.0051262227
H 1.0 -4.2210532812 0.5245220464 -0.0073321350
H 1.0 -2.6151211363 3.0737358195 -0.0130274761
H 1.0 -2.1496786139 1.5744970030 -0.8711964541
H 1.0 -2.1771711516 1.6062187965 0.9107291832
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.80 eV):