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

[Sve N]

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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