kyoroski: [GAMESS] carbamic acid (カルバミン酸)

2011/07/15

[GAMESS] carbamic acid (カルバミン酸)

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 carbamic acid (カルバミン酸) 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 -5.1493118196 2.2723157565 0.0003762355
O 8.0 -6.2735152153 1.8066463028 0.0014226545
N 7.0 -4.0276131291 1.5215217455 -0.0074726193
O 8.0 -4.8742581640 3.5804358126 0.0068060694
H 1.0 -4.1681141731 0.5194213320 -0.0126264332
H 1.0 -3.0825121827 1.8650180554 -0.0086209804
H 1.0 -3.9177199124 3.7359536375 0.0045681091
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.67 eV):