[GAMESS] methylamine (メチルアミン)

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 methylamine (メチルアミン) 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=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.2822918608 4.0805002022 0.0000000000
N 7.0 -4.8028448235 3.5421758346 -0.0000000000
H 1.0 -6.2944900445 5.1504306693 0.0000000000
H 1.0 -6.8083981970 3.7075939067 0.8538460152
H 1.0 -6.7685316830 3.7358514529 -0.8886439528
H 1.0 -4.3241010049 3.8621298033 0.8419226889
H 1.0 -4.3091631312 3.8661886865 -0.8316814646
$END
to here -----

Results of geometrical optimization...
HOMO (-6.12 eV):



LUMO (+2.37 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/