[GAMESS] 1,3,5,7,9-decapentaene

1,3,5,7,9-デカペンタエンのπ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=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 -7.4038484022 1.9550883264 0.4700472121
C 6.0 -6.2908984056 2.5576991899 0.0364721724
C 6.0 -4.9983993175 1.9124460670 0.0327963057
C 6.0 -3.8911791571 2.5073477787 -0.4357820231
H 1.0 -8.3552402728 2.4779579990 0.4518221540
H 1.0 -7.4025396167 0.9374323208 0.8468690165
H 1.0 -6.3527063050 3.5784285673 -0.3346338681
C 6.0 -2.5980843281 1.8579113916 -0.4514689108
C 6.0 -1.5046197140 2.4303854082 -0.9770249098
C 6.0 -0.2141385007 1.7760893171 -1.0083696259
C 6.0 0.8644720628 2.3256797796 -1.5863647299
C 6.0 2.1504036974 1.6683444024 -1.6278994602
C 6.0 3.2202692403 2.2005951783 -2.2299862528
H 1.0 -4.9492706527 0.8988342037 0.4248962157
H 1.0 -3.9435334203 3.5182628265 -0.8342918975
H 1.0 -2.5387648646 0.8600612151 -0.0222179064
H 1.0 -1.5666556586 3.4246090205 -1.4140603014
H 1.0 -0.1432611877 0.7950805726 -0.5439091148
H 1.0 0.7927705786 3.3036862031 -2.0570347179
H 1.0 2.2426656575 0.6966887203 -1.1479422573
H 1.0 3.1853789941 3.1644137546 -2.7273472701
H 1.0 4.1674730878 1.6697994385 -2.2389545293
$END
ここまで-----

↓HOMO (-5.03 eV)。



↓LUMO (-1.71 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/