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

2010/11/03

[GAMESS] trans-2-buten-1-al (trans-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 trans-2-buten-1-al (trans-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 -9.8152691299 4.0748454113 -0.0552433752
C 6.0 -8.8497863442 5.0044634691 -0.0711681302
C 6.0 -11.2723773338 4.4032400882 -0.0161963919
H 1.0 -9.5659325845 3.0157529076 -0.0706206379
C 6.0 -7.4273310689 4.6135103858 -0.1099469866
H 1.0 -9.0522241976 6.0698297689 -0.0567616266
O 8.0 -6.5359562216 5.4529447702 -0.1242413269
H 1.0 -7.2162204540 3.5309474188 -0.1251591300
H 1.0 -11.4534712613 5.4829939886 -0.0047070580
H 1.0 -11.7278414404 3.9711977390 0.8800726249
H 1.0 -11.7727547659 3.9826770847 -0.8937859945
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.40 eV):