[molpro-user] scf problem during optg

[Pawel Kadlubanski]

I have a problem with scf convergence during geometry optimization. When 
I compute the single point on MP2 level of theory I do not have any 
problem but during during optimization process the program stops without 
doing even one optimization point due to lack of scf convergence. Could 
anyone help me ? I put my input file and error info. Below.


Pawel Kadlubanski


***,FTALOCYJANINA-IN-MP2;

Memory,600 MW;

Gprint,basis; ! Print basis information

Gprint,orbital; ! Print orbitals in SCF and MCSCF


geometry=ftalo_In.xyz


basis=LANL2DZ


{uhf;shift,-1.0,-0.5;maxit,300,save,,2100.2}

ump2

optg,MAXIT=100,ENERGY=1d-5

{frequencies

thermo,sym=auto

print,thermo}

put,molden,ftalo_In.molden;

-----


PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner



BFGS update of hessian


*** Long output written to logfile 
/home/pawel001/molpro/testFtaloMP2/ftalo_In.log ***



Geometry optimization using default procedure for command UMP2


Geometry written to block 1 of record 700


Generated 165 symmetrical displacements


Number of displacements for numerical gradient: 330


? Error

? No convergence

? The problem occurs in uhfpro


GLOBAL ERROR fehler on processor 0



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