kyoroski: [GAMESS] 1-oxo-1-phosphacyclooct-2-ene (1-オキソ-1-ホスファシクロオクト-2-エン)

2011/03/02

[GAMESS] 1-oxo-1-phosphacyclooct-2-ene (1-オキソ-1-ホスファシクロオクト-2-エン)

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

DFT-geometrical optimization of 1-oxo-1-phosphacyclooct-2-ene (1-オキソ-1-ホスファシクロオクト-2-エン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! 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 -4.7774436819 -0.6233342760 -0.7161756880
P 15.0 -5.4277181141 2.0818269210 -1.1877188340
C 6.0 -4.6800040341 0.6824429362 -0.4266571376
H 1.0 -4.0106140917 0.9493756197 0.3886587844
O 8.0 -4.8674709951 3.4328462968 -0.7974167527
C 6.0 -7.1125663958 1.9966515278 -0.5008422069
H 1.0 -5.4558723330 1.8333470022 -2.5732310801
C 6.0 -5.5818971195 -1.3544511047 -1.7505067835
H 1.0 -4.1663018936 -1.2919660758 -0.1056249866
C 6.0 -6.7784435637 -0.6655519252 -2.4035703861
H 1.0 -4.8921334577 -1.6784188693 -2.5398648225
H 1.0 -5.9493914025 -2.2764290896 -1.2795645787
C 6.0 -8.1265204037 1.2354191808 -1.3419789410
H 1.0 -7.0799356046 1.6069613465 0.5228484151
H 1.0 -7.4622565387 3.0334685404 -0.4244600448
C 6.0 -7.8816744898 -0.2699915788 -1.4176436326
H 1.0 -8.8152937528 -0.7302729515 -1.7674390876
H 1.0 -7.7030651647 -0.6795841204 -0.4165582402
H 1.0 -8.1646822667 1.6609427894 -2.3517216138
H 1.0 -9.1163948816 1.3953547319 -0.8966876740
H 1.0 -7.2096638111 -1.3872442581 -3.1110894510
H 1.0 -6.4567433499 0.1741027854 -3.0244331343
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-7.32 eV):