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

2011/01/31

[GAMESS] 1-phosphacyclooct-2-ene (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-phosphacyclooct-2-ene (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 -1.9445156512 2.7884210172 0.8775842345
C 6.0 -2.7643651597 1.4278545904 -1.4776264724
P 15.0 -1.5896739525 2.6515543621 -0.9162032059
H 1.0 -2.2609711031 3.8027615342 -1.3954487445
C 6.0 -1.1081693780 -0.3044957625 0.7837782187
C 6.0 -3.0166818116 0.2108205079 -0.9804420743
C 6.0 -2.4615400329 -0.6178339183 0.1416764101
H 1.0 -2.3682919309 -1.6319533696 -0.2733660471
H 1.0 -3.2349423559 -0.6975708063 0.9160991109
C 6.0 -0.9024026197 2.0858954328 1.7391515628
H 1.0 -1.8941245508 3.8590896239 1.1115254249
H 1.0 -2.9605863295 2.4706524841 1.1351670901
C 6.0 -1.1862180294 0.6106967602 2.0065570158
H 1.0 -0.4270849734 0.2700138927 2.7236567451
H 1.0 -2.1491338802 0.5010833106 2.5194016294
H 1.0 -0.8820616225 2.5883732698 2.7153516549
H 1.0 0.1073073581 2.2000194148 1.3236955723
H 1.0 -0.3728970816 0.0432920835 0.0509429390
H 1.0 -0.7176954657 -1.2650808113 1.1495035543
H 1.0 -3.8001474755 -0.3340854470 -1.5140078771
H 1.0 -3.3518697031 1.7088411886 -2.3515444615
$END
to here -----

Results of geometrical optimization...
HOMO (-7.18 eV):