kyoroski: [GAMESS] N,N-dimethylurea (N,N-ジメチル尿素)

2011/08/03

[GAMESS] N,N-dimethylurea (N,N-ジメチル尿素)

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,N-dimethylurea (N,N-ジメチル尿素) 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 -5.0769756071 2.2384801744 0.1758485831
O 8.0 -6.0108055888 1.6714588399 0.7332028022
N 7.0 -4.1847489905 1.4992476518 -0.5270210690
N 7.0 -4.8516426067 3.5970225738 0.2013922917
H 1.0 -4.3627510053 0.5066148445 -0.4375866384
H 1.0 -3.2144627995 1.7482659694 -0.4092737029
C 6.0 -3.9974716046 4.3004628865 -0.7434803645
C 6.0 -5.8161304004 4.4200073855 0.9125641182
H 1.0 -3.2226848847 3.6610497301 -1.1707184419
H 1.0 -3.5141798035 5.1385062863 -0.2326063751
H 1.0 -4.6213763542 4.6801406350 -1.5585988225
H 1.0 -6.3051515677 3.8616364308 1.7148777331
H 1.0 -6.5755556204 4.7633733955 0.2035631511
H 1.0 -5.3026488860 5.2820910013 1.3491795085
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.53 eV):