kyoroski: [GAMESS] 2-cyclopropen-1-ol (2-シクロプロペン-1-オール)

2010/10/03

[GAMESS] 2-cyclopropen-1-ol (2-シクロプロペン-1-オール)

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-cyclopropen-1-ol (2-シクロプロペン-1-オール) 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 -3.9318376068 0.8168736789 -3.1455166535
C 6.0 -4.8867417117 1.6895790597 -3.4670729969
C 6.0 -3.7604576013 2.1874515342 -2.7374510285
O 8.0 -4.2202090590 -0.2566062020 -2.3513979720
H 1.0 -3.8642373301 -1.0337726678 -2.8178044816
H 1.0 -3.0350275399 2.7698561556 -3.2824597569
H 1.0 -3.9058744077 2.4079370835 -1.6909063338
H 1.0 -5.9195953253 1.5327565937 -3.1955351848
$END
to here -----

Results of geometrical optimization...
HOMO (-7.86 eV):