kyoroski: [GAMESS] 1,3,5-triaminobenzene (1,3,5-トリアミノベンゼン)

2011/05/24

[GAMESS] 1,3,5-triaminobenzene (1,3,5-トリアミノベンゼン)

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 1,3,5-triaminobenzene (1,3,5-トリアミノベンゼン) 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 -0.8238551323 0.6962349966 -0.9450912788
C 6.0 -1.6618648033 1.4332602879 -1.7873675245
C 6.0 -1.0847483709 2.1952282093 -2.8074176039
C 6.0 0.3004537231 2.3679826663 -2.8817639186
C 6.0 1.1160884898 1.6201862542 -2.0271731162
C 6.0 0.5662448124 0.7460227193 -1.0848894255
N 7.0 -3.0499103093 1.2277446155 -1.7559663884
N 7.0 0.8675430568 3.0938610255 -3.9407583371
H 1.0 2.1955512898 1.7045678917 -2.1102567459
N 7.0 1.3941069908 0.0955978701 -0.1560894063
H 1.0 2.3264293647 -0.0899834018 -0.5132160739
H 1.0 0.9697622719 -0.7358591474 0.2437514651
H 1.0 -1.2606856286 0.0585919094 -0.1823452358
H 1.0 -1.7240420910 2.6819200216 -3.5380045949
H 1.0 -3.5813466430 1.9966825337 -2.1517881433
H 1.0 -3.3965632782 0.9538061535 -0.8418469299
H 1.0 0.2638829859 3.8286304911 -4.2959001101
H 1.0 1.8044403215 3.4310732483 -3.7425072294
$END
to here -----

Results of geometrical optimization...
two HOMOs (-4.84 eV):