kyoroski: [GAMESS] 2,2-dimethylpropanal (2,2-ジメチルプロパナール)

2010/10/28

[GAMESS] 2,2-dimethylpropanal (2,2-ジメチルプロパナール)

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 2,2-dimethylpropanal (2,2-ジメチルプロパナール) 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 -9.5841038491 2.9854773814 0.9132065101
C 6.0 -8.2801597982 3.0907574278 0.1159393972
H 1.0 -9.6607669942 3.7917632746 1.6520391595
H 1.0 -9.6400741244 2.0380932541 1.4627148764
H 1.0 -10.4581744963 3.0445692888 0.2562015879
C 6.0 -8.2337673238 4.4249605980 -0.6363380231
H 1.0 -9.0677985492 4.5127296661 -1.3406677740
H 1.0 -7.3021551754 4.5282657542 -1.2047695742
H 1.0 -8.2881783299 5.2729569719 0.0562614850
C 6.0 -7.1191060404 2.9816576461 1.0954467214
C 6.0 -8.1732988126 1.9269452548 -0.8743555023
H 1.0 -8.9944906403 1.9438656837 -1.5985596119
H 1.0 -8.2003240967 0.9601199378 -0.3574886762
H 1.0 -7.2299193087 1.9684300140 -1.4312814762
O 8.0 -6.2404115718 3.8269230700 1.2339552758
H 1.0 -7.0959694732 2.0576323561 1.7017615064
$END
to here -----

Results of geometrical optimization...
HOMO-4 (-9.96 eV):