[molpro-user] Overriding geometry (and basis) reordering in molpro?

Dr. Seth Olsen s.olsen1 at uq.edu.au
Fri Mar 24 05:05:17 GMT 2006

Hi Molpro-Users,

Is there any way to override MolPro's default tendency of reordering the 
atoms in a molecule to group all members of a given element together?  
I've been trying to use MERGE to splice together orbitals of benzene 
dimer from monomer calculations, and everything gets mangled because as 
soon as the dimer geometry is read in, the basis is reordered and the 
merged orbitals become useless.  I have turned all symmetry and extra 
symmetry mechanisms off, and given the carbons and hydrogens from each 
monomer their own basis group number, but it doesn't seem to turn off 
the default of reordering so that all C's are in one block and all H's 
in another.  I've attached the output, which also displays the output of 
MERGE before and after orthonormalization (I've gzipped the file).

I think that I can get this done with MERGE or MATROP by the end of the 
day, now that I know what the problem is.  However, this issue also 
comes up regularly when (for example) MOLEKEL or GABEDIT is used to 
visualize MOLDEN output created by MolPro.  Neither MOLEKEL nor GABEDIT 
seem capable of mapping basis to atoms if the ordering of the atoms is 
changed relative to the ordering of the basis (as in MolPro-output 
MOLDEN files, where the atoms are rearranged but the basis is not - 
although there is a number attached to each function to identify it's 
atom, it seems that neither MOLEKEL nor GABEDIT pay attention). 

Can this behavior be turned off?



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