kyoroski: [GAMESS] 2-methylbutanal (2-メチルブタナール)

2010/10/30

[GAMESS] 2-methylbutanal (2-メチルブタナール)

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 2-methylbutanal (2-メチルブタナール) 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 -3.6151845304 0.7564120730 0.0838793104
C 6.0 -2.2444888203 1.3701941487 -0.1612296818
H 1.0 -4.3995331193 1.4574717548 -0.2197655611
H 1.0 -3.7593301905 0.5250878714 1.1434660274
H 1.0 -3.7525315199 -0.1620202466 -0.4947419049
C 6.0 -1.0865239518 0.5116878673 0.3665622734
H 1.0 -2.2172043521 2.3529271600 0.3273852235
H 1.0 -2.1190538152 1.5567468315 -1.2346160093
C 6.0 0.2435728460 1.2300612266 0.2136371969
C 6.0 -0.9842526310 -0.8416097045 -0.3321538543
H 1.0 -0.8962410669 -0.7207246768 -1.4172341037
H 1.0 -1.8592036112 -1.4649995278 -0.1248278015
H 1.0 -0.1008159226 -1.3937688726 0.0082199512
H 1.0 -1.2211530328 0.3461599010 1.4422405946
O 8.0 0.3787749791 2.3654323453 -0.2310365866
H 1.0 1.1236754799 0.6713655313 0.5782605763
$END
to here -----

Results of geometrical optimization...
HOMO-4 (-9.66 eV):