[GAMESS] isobutylamine (イソブチルアミン)

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 isobutylamine (イソブチルアミン) 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 -6.0185461575 4.2029802110 -0.1645630656
N 7.0 -4.6179169124 3.7904143820 -0.1614115684
H 1.0 -6.0603023352 5.2970364629 -0.1138729820
C 6.0 -6.7999818599 3.5973578056 1.0132668867
H 1.0 -6.4736317794 3.9031309236 -1.1149397260
H 1.0 -4.1752004282 4.0900339309 0.7055789213
H 1.0 -4.1245037446 4.2649677189 -0.9151609939
C 6.0 -6.8307011579 2.0676671635 0.9605223867
C 6.0 -8.2292952901 4.1442799617 1.0246793579
H 1.0 -6.3183822164 3.8981804167 1.9527800743
H 1.0 -8.7674403701 3.8707596770 0.1107479470
H 1.0 -8.2271603010 5.2365801579 1.1032761718
H 1.0 -8.7899767219 3.7501380384 1.8790240917
H 1.0 -7.2786261288 1.7120192276 0.0263847539
H 1.0 -7.4182871367 1.6633729089 1.7917857653
H 1.0 -5.8233542746 1.6458727262 1.0367422244
$END
to here -----

Results of geometrical optimization...
HOMO (-6.15 eV):



LUMO (+2.32 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/