Changing the maxrec parameter

[Lukáš Félix Pašteka]

Dear Molpro developers,

I am trying to use a large basis set and I am running into the error:

"maxrec not big enough in getdefbas"

In older versions of Molpro, it was possible to manually change the maxrec parameter in binput.f, but now only the binaries are distributed. Is there still a way to change the maxrec parameter somewhere?

If not, is there a workaround? I was thinking about a hacky solution by stacking dummy atoms with parts of the basis on top of each other, but it feels improper.

Best

Lukas

[LR]

I am currently encountering the exact same issue (even though the basis set is not that large). Did you by any chance find a workaround?

[iri...@verizon.net]

I am having the same problem (basis set dyall-acv4z). 

Thanks for any tips (including hacky solutions),

Karl

[iri...@verizon.net]

Creating a dummy atom with half the basis set did not work for me.

Thanks to Kirk Peterson for giving me the solution for my specific case.  Dyall-acv4z is an uncontracted basis set, and deleting all the (trivial) contractions, as downloaded from basissetexchange, allowed the calculation to run.  Apparently the problem was the large number of contractions, not the large number of exponents. 

Regards,
Karl