kyoroski: [GAMESS] hexanal (ヘキサナール)

2010/11/01

[GAMESS] hexanal (ヘキサナール)

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 hexanal (ヘキサナール) 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 -12.2142148832 0.9905158954 -0.0300139492
C 6.0 -10.8769617962 1.7136680121 -0.0478866737
H 1.0 -13.0360365769 1.7122196442 -0.0700059792
H 1.0 -12.3273217577 0.3969452048 0.8827273485
H 1.0 -12.3088662211 0.3199625958 -0.8902202711
C 6.0 -9.7080115017 0.7307999136 0.0111568198
H 1.0 -10.8286622783 2.4010310692 0.8049342713
H 1.0 -10.8083743169 2.3205103370 -0.9580826413
C 6.0 -8.3650303810 1.4607249305 -0.0123423621
H 1.0 -9.7653215939 0.0402537658 -0.8394173810
H 1.0 -9.7820361217 0.1263848272 0.9233032533
C 6.0 -7.1995713103 0.4805231338 0.0559229609
H 1.0 -8.3088460851 2.1611168786 0.8307950170
H 1.0 -8.2855405363 2.0644371995 -0.9250201771
C 6.0 -5.8912956859 1.2239523988 0.0179610025
H 1.0 -7.2322438542 -0.2200464139 -0.7856890011
H 1.0 -7.2310498798 -0.0951374569 0.9866870409
O 8.0 -4.9801863326 0.9454006031 -0.7553251443
H 1.0 -5.7631265354 2.0132093005 0.7788413094
$END
to here -----

Results of geometrical optimization...
HOMO-5 (-9.69 eV):