kyoroski: [GAMESS] 1-butyne (1-ブチン)

2010/10/07

[GAMESS] 1-butyne (1-ブチン)

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 1-butyne (1-ブチン) 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 1.9196099154 2.4476106065 -0.4477166396
C 6.0 0.7312878248 2.2994800358 -0.3582524499
C 6.0 3.3729570333 2.6315902646 -0.5608456634
H 1.0 -0.3232033003 2.1678698050 -0.2787147147
H 1.0 3.6143561866 3.6996530703 -0.5359744052
H 1.0 3.7213956450 2.2440298377 -1.5248502131
C 6.0 4.1080101232 1.9214616362 0.5632974816
H 1.0 3.8010339642 2.3067078884 1.5419856434
H 1.0 5.1882957511 2.0685320628 0.4636921473
H 1.0 3.9081863515 0.8448279360 0.5491000097
$END
to here -----

Results of geometrical optimization...
two HOMOs (-6.94 eV):