kyoroski: [GAMESS] 1-oxacylobut-2-ene (1-オキサシクロブト-2-エン)

2010/12/23

[GAMESS] 1-oxacylobut-2-ene (1-オキサシクロブト-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-oxacylobut-2-ene (1-オキサシクロブト-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 -1.7888232686 2.5699585955 -0.1222675542
O 8.0 -3.0262021473 2.6337617687 0.2293000155
C 6.0 -1.6850595519 3.8564317735 -0.5209796894
H 1.0 -1.0589966088 1.7591681006 -0.1086365189
C 6.0 -3.1194897389 4.0298129105 -0.1418987924
H 1.0 -3.3439102034 4.6717757635 0.7156055440
H 1.0 -3.8409773405 4.1963315151 -0.9477135009
H 1.0 -0.9178060975 4.4938496726 -0.9324690197
$END

to here -----

Results of geometrical optimization...
HOMO-1 (-8.84 eV):