kyoroski: [GAMESS] 1,3,5-hexatriyne (1,3,5-ヘキサトリイン)

2010/10/11

[GAMESS] 1,3,5-hexatriyne (1,3,5-ヘキサトリイン)

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 1,3,5-hexatriyne (1,3,5-ヘキサトリイン) 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 2.9875210090 2.2125564768 -0.3236494815
C 6.0 1.7953451262 2.0752020830 -0.3215676004
C 6.0 0.2719397023 1.9044754815 -0.3180645723
C 6.0 -0.9208136560 1.7737526030 -0.3148032185
C 6.0 4.5080737957 2.3925203773 -0.3254644798
H 1.0 -1.9785030367 1.6592722603 -0.3116578414
C 6.0 5.6995894535 2.5364894953 -0.3263680213
H 1.0 6.7577127050 2.6657898315 -0.3269155008
$END

to here -----

Results of geometrical optimization...
two HOMOs (-6.59 eV):