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

2011/08/02

[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 -5.0468415863 2.4984540739 0.4405100466
O 8.0 -5.9828370028 2.0803150943 1.1128151278
N 7.0 -4.1530626204 1.6990813136 -0.2086646270
N 7.0 -4.8607501956 3.8357806914 0.2890963475
C 6.0 -4.2162237741 0.2687547637 -0.0491554432
H 1.0 -3.2435961884 2.1005050987 -0.3692626438
C 6.0 -3.9388118479 4.5090286817 -0.5902706270
H 1.0 -5.5779413884 4.3819109134 0.7505269769
H 1.0 -2.9174029454 4.3308766569 -0.2446624331
H 1.0 -4.1532918955 5.5806621457 -0.5671370634
H 1.0 -4.0556670382 4.1266786433 -1.6075182507
H 1.0 -3.5807709241 -0.1935161911 -0.8085464758
H 1.0 -5.2462558787 -0.0796813923 -0.1621049803
H 1.0 -3.8511477680 0.0079693467 0.9481677738
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.56 eV):