kyoroski: [GAMESS] tert-butylamine (tert-ブチルアミン)

2010/11/25

[GAMESS] tert-butylamine (tert-ブチルアミン)

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 tert-butylamine (tert-ブチルアミン) 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 -6.0986727993 4.0867765358 -0.0282985926
N 7.0 -4.7391507350 3.5377368450 0.0040273993
C 6.0 -6.0357420898 5.6106360434 0.1292737667
C 6.0 -6.9021304212 3.4710345013 1.1219703673
C 6.0 -6.7398509636 3.7224152813 -1.3716974692
H 1.0 -4.2833757566 3.7924594435 0.8807691138
H 1.0 -4.1785621850 3.9549955476 -0.7372011819
H 1.0 -6.9496426559 2.3789283891 1.0375752918
H 1.0 -7.9315782284 3.8470707587 1.1273182665
H 1.0 -6.4578212741 3.7107815574 2.0952373792
H 1.0 -6.1773984780 4.1447924532 -2.2125924180
H 1.0 -7.7648445918 4.1056500404 -1.4342406491
H 1.0 -6.7840658482 2.6360705771 -1.5126316237
H 1.0 -5.4558174175 6.0733130981 -0.6777952959
H 1.0 -5.5701819434 5.8961026751 1.0799009054
H 1.0 -7.0399734454 6.0491155536 0.1081800500
$END
to here -----

Results of geometrical optimization...
HOMO (-6.15 eV):