kyoroski: [GAMESS] 1-phosphacyclopent-2-ene (1-ホスファシクロペント-2-エン)

2011/01/29

[GAMESS] 1-phosphacyclopent-2-ene (1-ホスファシクロペント-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-phosphacyclopent-2-ene (1-ホスファシクロペント-2-エン) was performed at the B3LYP/6-31G(d) 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 -1.7821330080 2.9715318092 0.8083985169
C 6.0 -2.3838125655 1.2323780190 -1.0634324028
P 15.0 -1.9450589751 2.9974305511 -1.0413659050
H 1.0 -3.2452095601 3.5373073277 -1.1870529876
C 6.0 -2.0651444404 0.6495070791 0.1002191666
C 6.0 -1.4716375781 1.5172799937 1.1702938022
H 1.0 -1.0041505322 3.6530716218 1.1635628277
H 1.0 -2.7359647342 3.2769132522 1.2534966329
H 1.0 -2.8321738623 0.7047682986 -1.8967953995
H 1.0 -1.8925962216 1.2755991995 2.1518295461
H 1.0 -0.3898796271 1.3446859791 1.2193254377
H 1.0 -2.2217303596 -0.4092015495 0.2744679365
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.48 eV):