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

[Hans-Joachim Werner]

You should not use 
restart,nogeom
then it works. If the „nogeom“ option is given it does not recover some information. „nogeom“
should only be used in special cases, when the geometry cannot be read from the wfz file. 
Joachim
---
Prof. Dr. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: +49 711 / 685 64400
Fax: +49 711 / 685 64442
email: werner at theochem.uni-stuttgart.de


Am 22.01.2015 um 14:21 schrieb Sve N <goretoffel at hotmail.de>:

> 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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