[GAMESS] phenylphosphinic acid PhP(OH)2

GAMESS calculation results - kyoroski

フェニルホスフィン酸[PhP(OH)₂]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 -2.7524396567 3.2430292314 -0.3673683976
C 6.0 -3.9085426360 2.4877315065 -0.1458507610
C 6.0 -3.8129998463 1.1209993177 0.1010060895
C 6.0 -2.5630189130 0.5082374571 0.1264620163
C 6.0 -1.4075428404 1.2644615521 -0.0941521989
C 6.0 -1.4822034416 2.6446154837 -0.3379668930
H 1.0 -2.8588749682 4.3071042487 -0.5566634953
H 1.0 -4.8822559118 2.9698299752 -0.1632496067
H 1.0 -2.4836857613 -0.5574735273 0.3222727320
H 1.0 -4.7106527342 0.5346551704 0.2770180307
P 15.0 0.0268246068 3.6314081088 -0.6703044366
H 1.0 -0.4456861866 0.7596806063 -0.0630959389
O 8.0 1.0502785087 2.9258872106 0.3569079500
O 8.0 -0.2838660047 4.9202235010 0.2465030679
H 1.0 -0.7535711159 5.6054213505 -0.2700960201
H 1.0 1.6055963211 2.2709636132 -0.1104856172
$END
ここまで-----
↓HOMO (-6.07 eV)。



↓LUMO (-0.41 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/