[GAMESS] trimethylamine (トリメチルアミン)

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 trimethylamine (トリメチルアミン) 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 -6.3897890083 4.0376735670 0.0180506426
N 7.0 -5.0328383939 3.4967597802 -0.0346384740
H 1.0 -6.3997293644 5.1339951640 0.0319341342
H 1.0 -6.9136193917 3.6770313879 0.9101802153
H 1.0 -6.9727043751 3.6989426066 -0.8460549420
C 6.0 -4.2731900442 3.9047099431 1.1472028419
C 6.0 -4.3535934938 3.9354068212 -1.2534569050
H 1.0 -4.7589873707 3.5411968854 2.0602243708
H 1.0 -4.1728526615 4.9935634455 1.2203939918
H 1.0 -3.2699203803 3.4658763675 1.1300943332
H 1.0 -4.8996757602 3.5946964798 -2.1411141878
H 1.0 -3.3517740574 3.4976473049 -1.3147934247
H 1.0 -4.2579390534 5.0260405570 -1.3056466556
$END
to here -----

Results of geometrical optimization...
HOMO (-5.55 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/