kyoroski: [GAMESS] 3-methylbutanal (3-メチルブタナール)

2010/10/29

[GAMESS] 3-methylbutanal (3-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 3-methylbutanal (3-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 -8.6260871551 0.8749421662 0.3300214703
C 6.0 -7.2694200710 1.5822368130 0.3509679927
H 1.0 -9.3894855332 1.4816633296 0.8290677887
H 1.0 -8.5721023464 -0.0859598896 0.8525170601
H 1.0 -8.9599666725 0.6855646931 -0.6956832439
C 6.0 -6.2110089792 0.7083518085 -0.3342785364
C 6.0 -4.8122008714 1.1470202196 0.0219693617
H 1.0 -6.3117050358 0.7383962193 -1.4246426910
H 1.0 -6.3157311511 -0.3357197082 -0.0182992977
O 8.0 -3.9889524351 0.4048125780 0.5489949547
H 1.0 -4.5396763526 2.1776361235 -0.2573039057
C 6.0 -7.3939840083 2.9529101302 -0.3187481521
H 1.0 -8.1660292061 3.5548414731 0.1726833979
H 1.0 -7.6647510994 2.8561823602 -1.3756098705
H 1.0 -6.4556326572 3.5127667706 -0.2589123669
H 1.0 -6.9841615634 1.7403398880 1.3987133316
$END
to here -----

Results of geometrical optimization...
HOMO-5 (-10.39 eV):