Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Monomer Structure is distorted during the single point run for Morokuma analysis

manoj
chem.manoj@gmail.com

Dear Sir/Ma'am
             I was trying to run single point run for the monomers so that I could generate better guess for MOs to be used during the Morokuma analysis. But strangely the structure is severly distorted after the completion of single point run. please point me in the right direction.
Below is the part of input file i used. I am also appending the relevant files.


$CONTRL SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MAXIT=100 ICHARG=0
IREST=-1 MULT=1  UNITS=angstrom $END
$SYSTEM TIMLIM=90000 MWORDS=270 $END
$smp csmtx=.t. call64=1 $end
$p2p p2p=.t. dlb=.t. $end
$scf dirscf=.true. $end
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$DATA
monomer corrin single point run
C1
Co      27.         -0.09122700    0.02163400   -0.16534500
N        7.          1.42660300   -1.15745000   -0.39831900
N        7.         -1.34538700   -1.48820000   -0.18252800
N        7.         -1.48949100    1.39668100   -0.08070300
N        7.          1.31116700    1.34705700    0.01004700
C        6.          2.72141300   -0.51663100   -0.59528100
C        6.          3.72158000   -1.59833800   -0.14934400
C        6.          2.93536100   -2.90755500   -0.39313800
C        6.          1.49858700   -2.42063800   -0.32667700
C        6.          0.31922800   -3.26250000   -0.21291500
C        6.         -0.95780700   -2.80367700   -0.16242300
.....
.....

This message contains the 2152 kb attachment
[ Monomers-SP-run-Morokuma.zip ] input output files used for monomer single point runs

[ Previous ] [ Next ] [ Index ]           Sun Feb 26 '12 6:31pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1228 times