[GAMESS] m-methoxyphenol (m-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 m-methoxyphenol (m-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 -1.4215209071 4.0831842816 -0.1998128907
C 6.0 -2.5781278260 3.3051060756 -0.0967651297
C 6.0 -2.4949368310 1.9170055022 0.0384860398
C 6.0 -1.2488045941 1.2961410981 0.0726779002
C 6.0 -0.0995293232 2.0744311072 -0.0285584113
C 6.0 -0.1744692266 3.4586705875 -0.1639123865
O 8.0 -1.6459672049 5.4269899062 -0.3288246735
H 1.0 -3.5532294985 3.7864005969 -0.1231462805
H 1.0 -3.4037514574 1.3259788691 0.1164329567
C 6.0 -0.4988516153 6.2564765276 -0.4644626379
H 1.0 -0.8441804099 7.2894961445 -0.5689789044
H 1.0 0.0682191732 6.0025083571 -1.3663044149
H 1.0 0.1330243282 6.2056359042 0.4285070551
H 1.0 0.7523193263 4.0166169346 -0.2376401160
O 8.0 1.1425068883 1.5081200663 0.0012275504
H 1.0 -1.1936848086 0.2171499104 0.1777754917
H 1.0 1.0417248396 0.5467124330 0.0988574049
$END
to here -----

Results of geometrical optimization...
HOMO (-5.58 eV):



LUMO (+0.38 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/