kyoroski: [GAMESS] N-methylurea (N-メチル尿素)

2011/08/09

[GAMESS] N-methylurea (N-メチル尿素)

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 N-methylurea (N-メチル尿素) 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 -5.1728965832 2.3528594568 0.2516680967
O 8.0 -6.1068975598 1.8901475822 0.8931429349
N 7.0 -4.3821998666 1.5667671260 -0.5066602365
N 7.0 -4.8985506150 3.6767680851 0.2476992474
H 1.0 -4.5737825853 0.5797754351 -0.3909367010
H 1.0 -3.4044796020 1.8052512432 -0.5575625154
C 6.0 -4.0201947284 4.3795691862 -0.6549224708
H 1.0 -5.5918181674 4.2138821288 0.7540347866
H 1.0 -3.0173236217 3.9472821017 -0.6146180005
H 1.0 -3.9791997024 5.4286247504 -0.3524876865
H 1.0 -4.4144171461 4.2989581759 -1.6713482214
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.78 eV):