[molpro-user] SP calculations error

Kirk Peterson kipeters at wsu.edu
Sat Jul 18 19:33:48 BST 2009

It just looks like a simple HF convergence problem.  Do you do this  
scan in a single input file by looping over your values of RX3?  If  
so, the HF program will take its initial guess from the preceding  
(hopefully converged) orbitals. From your input below it appears you  
are not doing this and this simple fix above should get you going.   
Note as well that the wf directive does not take a charge option - the  
charge is completely specified by the # of electrons.  So you  
wavefunction directive should just be:  wf,19,2,1    (presumably the  
program has just been ignoring your extra "-1").


PS - if you don't want to calculate your cut in the same input, just  
save the orbitals from each geometry to Molpro file 2, i.e.,  just  
below your memory card include:


subsequent jobs will automatically restart from this file and pick up  
the previous geometry's orbitals.



On Jul 17, 2009, at 12:38 PM, Wafaa Fawzy wrote:

> Dear MOLPRO Users,
> in I have been having a problem with SP energy calculations with
> CCSD(T) for specific values of coordinates of the O2m(superoxide  
> radical) —H2  open-shell complex.  Here is the input file that I use  
> for calculating the energy of the complex at various RCM values.   
> The Z-matrix is defined in the Jacobi coordinates, where RX3=the  
> distance between centers of masses of the H2 and O2m monomers.  The  
> other coordinates are those obtained from full geometry optimization  
> of the complex.   In order to generate  one-d radial cut through the  
> PES I need to vary RX3 from 1.9 -12 Ang.   When RX3 greater than 2.3  
> Ang I get errors.   When I use Gaussian, I can scan the Jacobi  
> radial coordinate from 1.9 Ang.   It would be appreciated if anyone  
> can help.  Here is my input file and the errors that I get
> ***, O2m_H2 SP
> Memory,90,m
> print, basis, orbital
> RX1=0.39036354 Ang
> RX2=0.68220689 Ang
> RX3= 2.30 Ang
> AN1=105.11873358 deg
> AN2=15.44582222 deg
> geometry
> Ang
> X1
> X2 X1 1.0
> H3 X2 RX1 X1 90.0
> H4 X2 RX1 X1 90.0 H3 180.0
> X5 X2 RX3 H3 AN2 X1 180.0
> O6 X5 RX2 X2 AN1 H3 180.0
> X7 X5 1.0 O6 90.0 X1 180.0
> O8 X5 RX2 X7 90.0 O6 180.0
> end
> basis=aug-cc-pvdz
> gthresh,energy=1.d-9
> {hf,maxit=200
> wf,19,2,1,-1
> occ,8,2
> open,2.2}
> uccsd(t)
> E_dim= energy
> ---
> ERRORS for specific RX3 values
> RX3=2.22
> gthresh,energy=1.d-6
> calculation is completed without error
> RX3=2.22
> Gthresh,energy=1.d-9
> ?Error: RHF not converged. This error exit can be avoided using the  
> IGNORE_ERROR option on the ORBITAL directive
> RX3=2.2
> gthresh,energy=1.d-6
> ?Error: RHF not converged. This error exit can be avoided using the  
> IGNORE_ERROR option on the ORBITAL directive
> RX3=2.3
> Gthresh,energy=1.d-9
> Calculation is completed without error
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

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