kyoroski: [GAMESS] cyclooctanone (シクロオクタノン)

2010/10/10

[GAMESS] cyclooctanone (シクロオクタノン)

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 cyclooctanone (シクロオクタノン) 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 -1.6994597663 3.9108617047 0.1892898080
C 6.0 -2.4491805820 2.7036832715 -0.3763178501
C 6.0 -2.2432968897 1.3907958294 0.3814760051
H 1.0 -2.2475979979 2.5783672679 -1.4461635728
H 1.0 -3.5190623753 2.9426823730 -0.3001550066
C 6.0 -1.0994493430 0.5060773871 -0.1167851662
H 1.0 -3.1639140556 0.8076015284 0.2373680902
H 1.0 -2.1687219274 1.5629713312 1.4609751464
C 6.0 0.2613578292 0.7652640238 0.5305917461
H 1.0 -1.0274869527 0.5344703465 -1.2099883835
H 1.0 -1.3705114851 -0.5279294084 0.1378309134
C 6.0 -0.2844037760 4.0684362422 -0.3428812157
H 1.0 -2.2576674727 4.8080694498 -0.1082291644
H 1.0 -1.7105749422 3.8896080288 1.2854388871
C 6.0 1.0604343092 1.8780724236 -0.1278962421
H 1.0 0.1447620082 0.9423872199 1.6063127818
H 1.0 0.8481910007 -0.1570830864 0.4307215757
C 6.0 0.6992685028 3.2300891535 0.4324619669
H 1.0 0.9543828397 1.8743094295 -1.2172426730
H 1.0 2.1287533217 1.7320237200 0.0756042524
H 1.0 0.0355029523 5.1118545304 -0.2290172442
H 1.0 -0.2176533051 3.8444056511 -1.4121653014
O 8.0 1.1505212918 3.6134420962 1.5127533896
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.29 eV):