[GAMESS] p-xylene

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

p-キシレンのHOMO近辺の準位の軌道。
DFT, B3LYP/6-31G(d)で構造最適化＆計算。

ここから入力ファイルの中身-----
! 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 -1.2644067139 2.9223057300 -0.0012145878
C 6.0 -2.6530841279 2.7678990281 -0.0045510550
C 6.0 -3.2241205446 1.4909868549 -0.0042803166
C 6.0 -2.3836915017 0.3715879019 -0.0017859800
C 6.0 -0.9950137694 0.5259945045 0.0014085598
C 6.0 -0.4239802090 1.8029076835 0.0023062359
H 1.0 -0.8410116388 3.9239424153 -0.0016368478
H 1.0 -3.2838068623 3.6534703389 -0.0075189087
H 1.0 -2.8070836384 -0.6300497881 -0.0025768165
C 6.0 -4.7125097450 1.3098623160 -0.0099061118
C 6.0 1.0644195008 1.9840284207 0.0036439587
H 1.0 -0.3642877080 -0.3595779422 0.0030289049
H 1.0 -5.2347786277 2.2721705000 0.0028969648
H 1.0 -5.0274424329 0.7460031623 0.8741284894
H 1.0 -5.0232242941 0.7708276422 -0.9107224969
H 1.0 1.5866151746 1.0217467482 0.0207141501
H 1.0 1.3750251623 2.5494573904 0.8882067611
H 1.0 1.3795405868 2.5214644729 -0.8965965837
$END! 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.2673659518 3.6773542377 -0.0000329452
C 6.0 -2.4794406843 2.9686819163 -0.0002012016
C 6.0 -2.4912339131 1.5744067864 0.0035234067
C 6.0 -1.2917436069 0.8701959828 0.0076860652
C 6.0 -0.0800023782 1.5600050445 0.0085295704
C 6.0 -0.0518771631 2.9637674898 0.0054416749
H 1.0 -3.4368489659 1.0389787362 0.0030930069
H 1.0 -3.4276671694 3.5019853005 -0.0034195874
C 6.0 -1.2942924038 5.1813806335 -0.0034467573
H 1.0 0.8478122457 0.9919120629 0.0117959638
H 1.0 -1.2984386277 -0.2164474043 0.0103583337
C 6.0 1.2745710887 3.6732298863 0.0057971851
H 1.0 2.1096734100 2.9649638308 0.0215649043
H 1.0 1.3659549406 4.3088001148 0.8922307163
H 1.0 1.3783025031 4.2852340258 -0.8957215927
H 1.0 -2.3197696782 5.5653919869 -0.0187657630
H 1.0 -0.7849222120 5.5690938480 -0.8912923273
H 1.0 -0.8093596328 5.5720651583 0.8966844803
$END
ここまで-----

最適化構造。
↓HOMO (-6.04 eV)。



↓LUMO (+0.19 eV)。



モデリング: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
軌道計算: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
軌道表示: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/