kyoroski: [GAMESS] cycloheptane (シクロヘプタン)

2011/02/08

[GAMESS] cycloheptane (シクロヘプタン)

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 cycloheptane (シクロヘプタン) 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 -9.2498018755 4.2679872161 1.3556057068
C 6.0 -6.6499469221 4.8089970542 3.4166166738
C 6.0 -7.9826113972 3.7579836667 0.6754003537
C 6.0 -9.1075811941 4.8318709438 2.7663385268
C 6.0 -7.0044320806 3.0258665166 1.5887336339
C 6.0 -7.8507523948 5.6614143183 3.0096506857
H 1.0 -7.6137591234 6.2877552001 2.1426245811
H 1.0 -8.0591613871 6.3468443074 3.8413292189
H 1.0 -9.1617547146 4.0136270381 3.4949237753
H 1.0 -9.9867858459 5.4594604012 2.9613900038
C 6.0 -6.0375511897 3.9724116206 2.2983117012
H 1.0 -5.2258011970 3.3741605432 2.7317149034
H 1.0 -5.5657477361 4.6365242140 1.5639845929
H 1.0 -6.4016412455 2.3552776010 0.9627381633
H 1.0 -7.5318668791 2.3892335502 2.3075986964
H 1.0 -6.9287599223 4.1531885111 4.2503045045
H 1.0 -5.8692635550 5.4763675300 3.8037243534
H 1.0 -8.2904209698 3.0770722218 -0.1286671438
H 1.0 -7.4740737846 4.5922662979 0.1766461690
H 1.0 -9.6928159214 5.0360490398 0.7085193951
H 1.0 -9.9860120012 3.4545717273 1.3915627066
$END
to here -----

Results of geometrical optimization...
two HOMOs (-8.00 eV):