[molpro-user] minor bug? - restart,nogeom and multi

[Peter Knowles]

This is not really a restart problem, but rather known behaviour that the wavefunction parameter (number of electrons, symmetry, spin) are not recovered from the orbital dump, but rather from the history in the current job, and are then overwritten by any input parameters if present. In the case of Hartree-Fock, if there is neither a previous calculation nor explicit WF directive, a sensible default is taken. This is not coded in the MCSCF code, since one would normally want to precede with a Hartree-Fock for initial orbitals, except, of course, in this case where there is a restart.

The solution is simple: {multi;.....wf,symmetry=1;...

Peter

> On 22 Jan 2015, at 13:21, Sve N <goretoffel at hotmail.de> wrote:
> 
> Dear molpro developers,
> 
> I think I found a small bug:
> At least with my selfcompiled 2012.6 (ifort, mkl), when using restart,nogeom, multi will exit in an error ("?STATE SYMMETRY NOT POSSIBLE: 0") when only the geometry is defined and an old calculation is restarted directly with multi. As soon as one does a hf calculation before the multi block, even without using its orbitals, the cas-calculation works again. Some sample-inputs:
> 
> _____________________________________________________
> *** generating orbitals 2140.2
> memory,30,m
> 
> file,2,m1.wfu
> 
> basis,6-31g*
> 
> symmetry,nosym
> orient,noorient
> angstrom
> geomtyp=xyz
> geometry={
> 6
> 
> C      0.664951   -0.000010    0.000226
> C     -0.665046   -0.000041   -0.000253
> H      1.230682   -0.724329   -0.000201
> H      1.230546    0.924069   -0.000493
> H     -1.229776    0.824662    0.000576
> H     -1.230879   -0.824095    0.000283
> }
> 
> hf
> 
> {multi
> start,2100.2
> closed,7
> occ,9
> state,2
> natorb,2140.2}
> 
> ---
> _______________________________________________________
> *** after copying m1.wfu to m2.wfu; this gives the error
> memory,30,m
> 
> file,2,m2.wfu
> restart,nogeom
> 
> basis,6-31g*
> 
> symmetry,nosym
> orient,noorient
> angstrom
> geomtyp=xyz
> geometry={
> 6
> 
> C      0.664951   -0.000010    0.000226
> C     -0.665046   -0.000041   -0.000253
> H      1.230682   -0.724329   -0.000201
> H      1.230546    0.924069   -0.000493
> H     -1.229776    0.824662    0.000576
> H     -1.230879   -0.824095    0.000283
> }
> 
> {multi
> start,2140.2
> closed,7
> occ,9
> state,2
> natorb,2140.2}
> 
> ---
> _____________________________________________________
> *** after copying m1.wfu to m3.wfu; this works again, although the hf-orbitals are not used.
> memory,30,m
> 
> file,2,m3.wfu
> restart,nogeom
> 
> basis,6-31g*
> 
> symmetry,nosym
> orient,noorient
> angstrom
> geomtyp=xyz
> geometry={
> 6
> 
> C      0.664951   -0.000010    0.000226
> C     -0.665046   -0.000041   -0.000253
> H      1.230682   -0.724329   -0.000201
> H      1.230546    0.924069   -0.000493
> H     -1.229776    0.824662    0.000576
> H     -1.230879   -0.824095    0.000283
> }
> 
> hf
> 
> {multi
> start,2140.2
> closed,7
> occ,9
> state,2
> natorb,2140.2}
> 
> ---
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29 208 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg