kyoroski: [GAMESS] cyclobutane (シクロブタン)

2011/02/04

[GAMESS] cyclobutane (シクロブタン)

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 cyclobutane (シクロブタン) 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 -9.4327478285 4.3072019122 1.6791479328
C 6.0 -8.1593527825 4.2582498056 2.5315905071
C 6.0 -8.7344607412 3.4853619038 0.5893940386
H 1.0 -9.7254752831 5.3143022016 1.3650627905
H 1.0 -10.2959725651 3.8111865255 2.1321405827
C 6.0 -7.4758157744 3.4000541338 1.4606717576
H 1.0 -8.2834532604 3.7579298379 3.4974439513
H 1.0 -7.6895687429 5.2326104936 2.6937958381
H 1.0 -7.2246699598 2.3874481086 1.7892605574
H 1.0 -6.5879351901 3.8598588149 1.0147879384
H 1.0 -8.5921644981 4.0196203939 -0.3543959874
H 1.0 -9.2055149993 2.5187794686 0.3835132544
$END
to here -----

Results of geometrical optimization...
HOMOs (-8.03 eV):