kyoroski: [GAMESS] 1,3,5-hexatriene

2010/07/10

[GAMESS] 1,3,5-hexatriene

1,3,5-ヘキサトリエンの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 -5.1772399590 1.1781320923 0.1122846915
C 6.0 -3.9395880412 1.8832946399 -0.1280155987
C 6.0 -2.7348185565 1.3210579517 0.0503895978
C 6.0 -1.4983931172 2.0262047210 -0.1898855530
C 6.0 -0.2945597040 1.4692890080 -0.0136904426
C 6.0 -6.3800739604 1.7366547037 -0.0653639289
H 1.0 -7.2847959539 1.1673419156 0.1280942712
H 1.0 -6.4991638082 2.7604314461 -0.4031548288
H 1.0 -5.1180410678 0.1466574810 0.4529261312
H 1.0 -4.0144193035 2.9143014881 -0.4680446503
H 1.0 -2.6599017726 0.2895628611 0.3905075229
H 1.0 -1.5578765783 3.0586852241 -0.5300568758
H 1.0 -0.1751713844 0.4443891065 0.3235656513
H 1.0 0.6092140321 2.0382995540 -0.2069922778
$END
ここまで-----

↓最も準位の低いπ軌道 (-9.09 eV)。