kyoroski: [GAMESS] trifluoroacetic acid (トリフルオロ酢酸)

2011/07/08

[GAMESS] trifluoroacetic acid (トリフルオロ酢酸)

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 trifluoroacetic acid (トリフルオロ酢酸) 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=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.2255161704 3.2987270632 0.2329032463
C 6.0 -4.9686229703 4.1334941608 -0.0393291264
O 8.0 -6.2792421016 2.0852671107 0.3971892691
O 8.0 -7.3790832265 4.0119134149 0.2981832218
F 9.0 -5.2255922977 5.4592666457 -0.2236531497
F 9.0 -4.3068401779 3.7166033460 -1.1561924481
F 9.0 -4.0719701428 4.0594531340 0.9852242445
H 1.0 -8.0731159627 3.3422902602 0.4779463725
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.58 eV):