kyoroski: [GAMESS] butanal (ブタナール)

2010/11/02

[GAMESS] butanal (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 butanal (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 -2.5815535664 4.4786485661 -0.2845577005
C 6.0 -3.7263438360 3.5526270048 0.1068709999
C 6.0 -5.0697715586 4.1133214577 -0.3296541353
H 1.0 -3.7296634452 3.4030940503 1.1933177242
H 1.0 -3.5814415784 2.5643811919 -0.3450458616
C 6.0 -1.2666636016 3.8962659203 0.1626189232
H 1.0 -2.7058401306 5.4647473554 0.1738542435
H 1.0 -2.5390545058 4.6051064253 -1.3714926068
O 8.0 -0.4417338631 4.5233511093 0.8197359925
H 1.0 -1.0493731608 2.8726896919 -0.1864559804
H 1.0 -5.2594730171 5.0854085393 0.1360999590
H 1.0 -5.8769164450 3.4336804948 -0.0381352289
H 1.0 -5.1076106001 4.2390980489 -1.4163620232
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.22 eV):