[GAMESS] cyclopentyne (シクロペンチン)

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 cyclopentyne (シクロペンチン) 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -4.2450964373 2.9938216202 -0.2086568458
C 6.0 -3.9668374900 1.5889439963 0.0631840766
C 6.0 -2.8197502652 1.2924845253 0.1966253395
C 6.0 -1.8522290508 2.3751859973 0.0687600319
C 6.0 -2.8188655502 3.6021159535 -0.0053939016
H 1.0 -4.9649299423 3.4380182493 0.4829442701
H 1.0 -4.5874946123 3.1529329285 -1.2369737277
H 1.0 -1.2633514466 2.2936879078 -0.8501554973
H 1.0 -1.1753936255 2.4585906715 0.9238371103
H 1.0 -2.7850580070 4.1584494894 0.9402379237
H 1.0 -2.5466840826 4.2939744534 -0.8084526261
$END
to here -----

Results of geometrical optimization...
HOMO (-6.31 eV):



LUMO (-2.31 eV):



Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/