[GAMESS] p-methoxyphenol (p-メトキシフェノール)

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 p-methoxyphenol (p-メトキシフェノール) 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 -1.5123643984 4.0916909574 0.0063094876
C 6.0 -2.6359547439 3.2649844566 -0.0526291032
C 6.0 -2.4830244206 1.8752280192 -0.0614477406
C 6.0 -1.2112526513 1.3170466208 -0.0113984110
C 6.0 -0.0831440501 2.1259931343 0.0479772116
C 6.0 -0.2393826230 3.5141643129 0.0567308913
O 8.0 -1.5191552654 5.4593404613 0.0210904778
H 1.0 -3.6427129743 3.6660221668 -0.0924726296
H 1.0 -3.3559309735 1.2301092525 -0.1073514572
C 6.0 -2.7897858742 6.0952785940 -0.0360485987
O 8.0 -1.1125311930 -0.0422493193 -0.0226240446
H 1.0 -2.6232791418 7.1766647850 -0.0193068643
H 1.0 -3.3992412655 5.8388571797 0.8368266829
H 1.0 -3.3110331876 5.8532663447 -0.9681850090
H 1.0 0.6380332304 4.1547170101 0.1030096479
H 1.0 0.9155209644 1.7041351626 0.0876280242
H 1.0 -0.1725835903 -0.2836652477 0.0156439261
$END
to here -----

Results of geometrical optimization...
HOMO (-5.25 eV):



LUMO (+0.11 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/