[molpro-user] geometry optimization

[Peterson, Kirk]

Dear Martin,

not exactly sure, but any file directives must be placed directly after the memory directive.  Yours occurs much too late in your input.

best,

-Kirk

On Jan 2, 2015, at 9:22 PM, Martin Spenke <martinspenke at yahoo.de<mailto:martinspenke at yahoo.de>> wrote:

Dear all,

When performing geometry optimization with no symmetry i get following error :
--------------------------------------------------------------------------------------------------------
 Generated   8 symmetrical displacements
 irec=                     1   ifil=                     2
 No orbitals found. Please make sure that the orbitals are stored on file 2 or 3
 In geometry optimizations they must not be saved on file 1!
 ? Error
 ? No orbitals found
 ? The problem occurs in muochk
--------------------------------------------------------------------------------------------------------
my input :
--------------------------------------------------------------------------------------------------------
memory,1000,m
gthresh,energy=1.d-05
!
symmetry, nosym
angstrom
geomtyp=xyz
geometry={
 H    -0.823239     1.844549     0.000000
 O     0.066785     1.489847     0.000000
 H    -0.055517     0.532326     0.000000
 O    -0.062278    -1.416162     0.000000
 H     0.403606    -1.773278     0.759239
 H     0.403606    -1.773278    -0.759239
}

basis=aug-cc-pVQZ
FILE,2,H4O2.WFU,NEW

{hf;orbital,ignore_error=1;wf,20,1;}
!---------------------------------------
{multi;orbital,ignore_error=1;occ,12;closed,7;frozen,7;wf,20,sym=1;state,12;pspace,1.7;}

{mrci;orbital,ignore_error=1;occ,12;closed,7;core,7;wf,20,sym=1;state,1;pspace,1.7;}

e1=energy(1)
optg,variable=e1
--------------------------------------------------------------------------------------------------------------


Bests
Martin
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