kyoroski: [GAMESS] 1-phosphayclohex-2-ene (1-ホスファシクロヘキス-2-エン)

2011/02/01

[GAMESS] 1-phosphayclohex-2-ene (1-ホスファシクロヘキス-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 -phosphayclohex-2-ene (1-ホスファシクロヘキス-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 -1.8569366893 3.0386956686 0.8819616985
C 6.0 -2.4531171992 1.2221935320 -1.1358697834
P 15.0 -1.8307281233 2.9043811750 -0.9535945921
H 1.0 -2.9772360334 3.6474300159 -1.3227865320
C 6.0 -2.3667309761 0.3234450265 -0.1446608504
C 6.0 -1.1036463116 1.8632592216 1.4937281602
H 1.0 -1.3848789039 3.9816465945 1.1769456463
H 1.0 -2.8894452727 3.0616710848 1.2478458176
C 6.0 -1.8115313125 0.5284875644 1.2397494818
H 1.0 -1.0104003234 2.0123624465 2.5765840104
H 1.0 -0.0801990984 1.8158468777 1.0990785616
H 1.0 -2.9126304247 0.9217363927 -2.0749779364
H 1.0 -2.6443763940 0.4294794698 1.9469633403
H 1.0 -1.1133344814 -0.2867221700 1.4650404492
H 1.0 -2.7672469260 -0.6715846457 -0.3322295990
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.43 eV):