[molpro-user] the Dynamical Weighting

[周琳森]

Dear All,
      I want to use  the dynamically weighted state averaged complete
active space self-consistent field (DW-SA-CASSCF) calculations in MOLPRO
2010 program, I have done a  test to calculate 9 states of H2O, below is
the input and output files of  my calcultion.
      I have three  questions:
1.the activation of dynamical weighting  is using "*DYNW,dynfac*" in the
molpro input file, the parameter of dynfac is usually 3eV
(J.Phys.Chem.Lett,1,641,2010), so either this parameter is defined by 3eV
or  0.11024Hartree in the input file.
2. the calculation formula of dynamical weighting  is  w = 1/ cosh(dynfac
*∆E)**2 in the MOLPRO Users Manual, but itis  w = 1/ cosh**2 (dynfac *∆E)
in the paper (J.Phys.Chem.Lett,1,641,2010).
3. ∆E is is the energy difference between the state under consideration and
the ground state, so the dynamical weighting of the ground state is 1.000,
but the output file is 0.11111, and all the states has the same dynamical
weighting.

the input file
 ***,h2o
 memory,60,m
 r1=1.80
 r2=1.80
 theta=104.5
 orient,noorient
 symmetry,x
 geometry={o;
           h1,o,r1;
           h2,o,r2,h1,theta}
 Basis={default=vtz}
 hf
 orbital,2100.2
 multi;occ,9,2;closed,1;wf,10,1,0;state,5;
                                     wf,10,2,0;state,4;
* DYNW,0.11025
* natorb,2140.2;

a fraction of the output file
 Not enough P space configurations found with threshold  0.40  for  5
states. Nplist= 1  threshold increased to    0.90
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
   1   80   55    0     -75.65316096     -75.70103305   -0.04787210
0.23532838 0.00040437 0.05149026  0.95D+00      6.18
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
   2   90   78    0     -74.11801291     -73.58984390    0.52816901
0.33959375 0.00036757 3.50227341  0.69D+00     14.53
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
   3   48   63    0     -75.65314396     -75.70325573   -0.05011176
0.39208598 0.00000007 0.02068324  0.73D+00     22.44
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
   4   51   65    0     -75.70398749     -75.70406712   -0.00007963
0.01286075 0.00000001 0.00451988  0.51D-01     30.18
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
 New weights:        0.111111  0.111111  0.111111  0.111111  0.111111
0.111111  0.111111  0.111111  0.111111
    ** WVFN ****  CONVERGENCE REACHED, FINAL GRADIENT:  0.13D-05

Your reply will be greatly appreciated.

Sincerely yours,
Linsen Zhou
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20111110/ebf2cc58/attachment.html>