kyoroski: [GAMESS] 1-azacyclobut-1-ene (1-アザシクロブト-1-エン)

2010/12/15

[GAMESS] 1-azacyclobut-1-ene (1-アザシクロブト-1-エン)

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 1-azacyclobut-1-ene (1-アザシクロブト-1-エン) 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
N 7.0 -0.9910160528 2.4964630729 -2.4211841974
C 6.0 -2.2407061747 1.8600839865 -2.8678979996
C 6.0 -0.7219502157 1.5719733091 -1.5800278092
C 6.0 -1.9442952553 0.7497964276 -1.8776000191
H 1.0 -1.7244020100 -0.2283683477 -2.3094111466
H 1.0 -2.6347923492 0.6642829861 -1.0362801898
H 1.0 -2.2215725066 1.5718209665 -3.9225952206
H 1.0 -3.1282459845 2.4616796770 -2.6537015603
H 1.0 0.0851952137 1.3764796628 -0.8656421535
$END
to here -----

Results of geometrical optimization...
HOMO (-7.89 eV):