[GAMESS] phenylphosphine oxide

GAMESS calculation results - kyoroski

フェニルホスフィンオキシドの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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -2.6230615955 3.2855219408 -0.3700059318
C 6.0 -3.7929556434 2.5585976967 -0.1454873245
C 6.0 -3.7236844888 1.1941412970 0.1299599903
C 6.0 -2.4857703156 0.5557102526 0.1841601101
C 6.0 -1.3157664012 1.2833721923 -0.0362692088
C 6.0 -1.3721503742 2.6552527522 -0.3153604652
H 1.0 -2.6855110589 4.3510549051 -0.5824387736
H 1.0 -4.7587363850 3.0565036128 -0.1842057693
H 1.0 -2.4311986419 -0.5083445293 0.4001894355
H 1.0 -4.6349031598 0.6275830367 0.3045064303
P 15.0 0.1231285411 3.5697343334 -0.6117800750
H 1.0 -0.3508078593 0.7805914604 0.0130589940
O 8.0 1.3564383986 2.9633418215 0.0064528251
O 8.0 -0.1460959920 4.9680657836 0.1720620716
H 1.0 -0.0464242640 4.8515321373 1.1374713549
H 1.0 0.1352429200 3.9947317603 -1.9561050015
$END
ここまで-----

最適化構造。
↓HOMO (-7.13 eV)。



↓LUMO (-0.90 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/