kyoroski: [GAMESS] cis-2-buten-1-al (cis-2-ブテン-1-アール)

2010/11/06

[GAMESS] cis-2-buten-1-al (cis-2-ブテン-1-アール)

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 cis-2-buten-1-al (cis-2-ブテン-1-アール) 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 -9.7540636736 4.2151183198 -0.0530667976
C 6.0 -8.7653575684 5.1210205920 -0.0733151896
C 6.0 -9.6570605891 2.7238666213 -0.0647540664
C 6.0 -7.3197406709 4.8155877429 -0.1121211204
H 1.0 -8.9940307759 6.1828699139 -0.0611274351
O 8.0 -6.4850752669 5.7126050204 -0.1290262108
H 1.0 -7.0310073859 3.7550269802 -0.1247844387
H 1.0 -8.6316616920 2.3511747853 -0.0983670666
H 1.0 -10.1860339692 2.3280817156 -0.9374560576
H 1.0 -10.1323756777 2.3175164292 0.8335686746
H 1.0 -10.7739363626 4.5993391817 -0.0242782940
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.37 eV):