kyoroski: [GAMESS] acrolein (アクロレイン)

2010/10/21

[GAMESS] acrolein (アクロレイン)

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 acrolein (アクロレイン) 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
O 8.0 -9.0798034635 8.2479895379 1.5343791420
C 6.0 -8.7489947893 7.6872985918 0.4971915695
C 6.0 -7.3645608903 7.2251916577 0.2834496836
H 1.0 -9.4622808990 7.5008532012 -0.3228312760
C 6.0 -7.0265606438 6.6195620546 -0.8622378284
H 1.0 -6.6690744930 7.4080952555 1.0941205819
H 1.0 -7.7670632362 6.4625882377 -1.6446527328
C 6.0 -5.6870417345 6.1487895568 -1.1234310492
C 6.0 -5.3350523787 5.5503872379 -2.2672007230
H 1.0 -4.9333663380 6.2905318364 -0.3500221535
H 1.0 -6.0390467953 5.3807855824 -3.0760861715
H 1.0 -4.3144905521 5.2124992382 -2.4198834065
$END
to here -----

Results of geometrical optimization...
HOMO (-7.89 eV):