PC GAMESS-related discussion club

using IFRZAT

rabin rabe
rabbipaf@yahoo.com

dear dr. granovsky,


i intend to put a diatomic oxygen on my molecule via geometry optimization. during the optimization, i freeze my molecule using the IFRZAT while the diatomic oxygen is unconstrained. i understand that IFRZAT would freeze the atoms of my molecule while it could rotate (translational, rotational) as a whole molecule. my result was not the one i was expecting. some atoms of my molecule are still moving (changing bond lengths).

my question is: is IFRZAT applicable to geometry optimization or with surface scan alone? if its not, how would i do geometry optimization by freezing my molecule and an unconstrained diatomic oxygen. hereunder is my sample input file:


$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE ECP=READ MAXIT=400
 DFTTYP=B3LYP MULT=1 UNITS=ANGS irest=0 $END
$SYSTEM TIMLIM=99999 MEMORY=10000000 $END
$STATPT HESS=GUESS METHOD=QA OPTTOL=0.00001 NSTEP=999 $END

 
$DATA
FeC20N4H12  mult1
C1
IRON       26.0      0.0140994348     -0.0219464561      0.0279605201
  SBKJC

CARBON      6.0      2.4422241720      2.4094759939      0.0387209696
  N311      6

..........


H-ECP  
H-ECP
O-ECP  NONE
O-ECP
$END

$ZMAT DLC=.T. AUTO=.T.
      IFRZAT(1)=1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,
             22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37
$END

any advice would be appreciated.


thanks in advance

rabin

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