kyoroski: [GAMESS] acetamide (アセトアミド)

2011/07/14

[GAMESS] acetamide (アセトアミド)

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 acetamide (アセトアミド) 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 -5.1524022070 2.4173501909 0.1698792559
O 8.0 -6.2341960433 1.9213570439 0.4567262658
N 7.0 -4.0602710094 1.6451237568 -0.0887706287
C 6.0 -4.9075364573 3.8961028900 0.0881933783
H 1.0 -4.2560201441 4.2065846202 0.9094759993
H 1.0 -5.8582360250 4.4296800836 0.1636419768
H 1.0 -4.4411109816 4.1466910047 -0.8692660751
H 1.0 -4.1701219902 0.6410608570 -0.0323373835
H 1.0 -3.1488298145 2.0274132839 -0.2953284166
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.13 eV):