kyoroski: [GAMESS] 2-methylpropanal (2-メチルプロパナール)

2010/10/31

[GAMESS] 2-methylpropanal (2-メチルプロパナール)

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 2-methylpropanal (2-メチルプロパナール) 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 -4.9380289918 3.2971823007 0.1250875561
C 6.0 -3.8240614523 2.2782125507 0.3307894418
H 1.0 -4.6190603527 4.2945379329 0.4466332455
H 1.0 -5.8270679302 3.0257055329 0.7043301371
H 1.0 -5.2259742179 3.3665584237 -0.9296898207
C 6.0 -4.2735543947 0.8831407959 -0.0878274134
H 1.0 -5.1535789262 0.5682282489 0.4832295268
H 1.0 -3.4798165588 0.1481283439 0.0837674190
H 1.0 -4.5264818909 0.8501964687 -1.1533049884
C 6.0 -2.5732785602 2.6493052066 -0.4434079125
H 1.0 -3.5456929211 2.2605949430 1.3907256638
O 8.0 -2.4177735304 3.7031322458 -1.0521141417
H 1.0 -1.7492396745 1.9170230661 -0.3855494929
$END
to here -----

Results of geometrical optimization...
HOMO-4 (-10.01 eV):