kyoroski: [GAMESS] pentanal (ペンタナール)

2010/11/05

[GAMESS] pentanal (ペンタナール)

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 pentanal (ペンタナール) 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 -10.5476362467 0.6219474706 0.0761854375
C 6.0 -9.4211732302 1.6361271050 -0.0406270717
H 1.0 -11.5178173590 1.1270858491 0.0401388625
H 1.0 -10.4851827768 0.0727661950 1.0209592328
H 1.0 -10.5106358760 -0.1012526452 -0.7450872094
C 6.0 -8.0517416910 0.9613339228 0.0102668114
H 1.0 -9.5074062802 2.3644583679 0.7747197953
H 1.0 -9.5301752410 2.1879652605 -0.9813006288
C 6.0 -6.9255604702 1.9806687928 -0.1161275819
H 1.0 -7.9728450012 0.2214481030 -0.7969839941
H 1.0 -7.9440693296 0.4078136893 0.9513358359
C 6.0 -5.5893349667 1.2914322768 -0.0503736243
H 1.0 -6.9809018803 2.7212895010 0.6898166140
H 1.0 -6.9845787117 2.5071648260 -1.0741162381
O 8.0 -4.6846392302 1.6446484322 0.6996204668
H 1.0 -5.4351903135 0.4691110769 -0.7707285097
$END
to here -----

Results of geometrical optimization...
HOMO-5 (-10.15 eV):