kyoroski: [GAMESS] urea (尿素)

2011/08/10

[GAMESS] urea (尿素)

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 urea (尿素) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1025226561 2.4817588800 0.1640187635
O 8.0 -6.1975461973 2.0250818600 0.4434936111
N 7.0 -4.0616018933 1.7250147404 -0.2423275998
N 7.0 -4.8052960220 3.7965427049 0.2288929043
H 1.0 -4.2356556211 0.7297551074 -0.1751676045
H 1.0 -3.1457791226 2.0203560539 0.0631532367
H 1.0 -4.1697240079 4.1481868649 -0.4724090858
H 1.0 -5.6097105634 4.3837524196 0.4115216027
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.35 eV):