[GAMESS] butylamine (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 butylamine (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 -5.9453929230 4.1485867527 -0.2167458634
N 7.0 -4.5760235638 3.6478322548 -0.1928700744
H 1.0 -5.9331219703 5.2418612734 -0.1475260233
C 6.0 -6.7477569187 3.5546530537 0.9396254072
H 1.0 -6.4067575664 3.8797667212 -1.1729957019
H 1.0 -4.1277918433 3.9153982092 0.6826186620
H 1.0 -4.0402648397 4.0936326592 -0.9360485583
H 1.0 -6.7439975924 2.4594034015 0.8703749619
C 6.0 -8.1906629105 4.0605654327 0.9284287262
H 1.0 -6.2760669947 3.8187892194 1.8946720913
H 1.0 -8.6717662018 3.7929605928 -0.0195589041
H 1.0 -8.2024299365 5.1543302015 1.0010973833
C 6.0 -8.9952174726 3.4758617739 2.0784200151
H 1.0 -9.0294906281 2.3834004176 2.0177610402
H 1.0 -10.0233572901 3.8500786347 2.0505085754
H 1.0 -8.5588593363 3.7532034220 3.0433202831
$END
to here -----

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



LUMO (+2.39 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/