frequencies: no mirroring in shellfockbld


Click here for full thread
Clicked A Few Times
Hi Edoapra,

Since you asked about memory, I tried to add

memory 1000 mb


to the input and it is running smoothly:

...
 HESSIAN: the one electron contributions are done in      32.8s


 HESSIAN: 2-el 1st deriv. term done in                   853.3s


 HESSIAN: 2-el 2nd deriv. term done in                  3452.0s

  stpr_wrt_fd_from_sq: overwrite of existing file:./grafted-2-bigger.hess
 stpr_wrt_fd_dipole: overwrite of existing file./grafted-2-bigger.fd_ddipole

 HESSIAN: the two electron contributions are done in    9059.3s

                                NWChem CPHF Module
                                ------------------


  scftype          =     RHF 
  nclosed          =       68
  nopen            =        0
  variables        =    22644
  # of vectors     =       90
  tolerance        = 0.10D-03
  level shift      = 0.00D+00
  max iterations   =       50
  max subspace     =      900

 Grid integrated density:     136.000034950831
 Requested integration accuracy:   0.10E-13
 SCF residual:    9.9248468389931952E-005


Iterative solution of linear equations
  No. of variables    22644
  No. of equations       90
  Maximum subspace      900
        Iterations       50
       Convergence  1.0D-04
        Start time  21952.0


   iter   nsub   residual    time
   ----  ------  --------  ---------
     1     90    2.56D-01   29872.6
     2    180    2.65D-01   37662.0
...


I will post here the complete output if it fails again.
In the meantime, thanks Edoapra!

All the best,
Felipe