kyoroski: [GAMESS] propanal (プロパナール)

2010/11/04

[GAMESS] propanal (プロパナール)

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 propanal (プロパナール) 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 -2.6948014571 4.5089380762 -0.3079845470
C 6.0 -3.8531489312 3.6056004780 0.0652411215
H 1.0 -4.8006374961 4.0422342442 -0.2643076550
H 1.0 -3.9006022836 3.4569218032 1.1491574721
H 1.0 -3.7495206925 2.6195927375 -0.4004826716
C 6.0 -1.3937654528 3.9077845480 0.1492853895
H 1.0 -2.8163543462 5.4938853136 0.1546916253
H 1.0 -2.6465117723 4.6384744831 -1.3934145653
O 8.0 -0.5609695617 4.5238205642 0.8070533395
H 1.0 -1.1908650352 2.8787388969 -0.1949158002
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.52 eV):