[molpro-user] Getting rid of limit of 32 active orbitals in molpro2012.1

Sham K shaawm at gmail.com
Wed May 24 11:29:35 CEST 2017

Dear Evgeniy,

There is no compiler option for this. The limit of 32 correlated internal
orbitals (closed + active) exist for methods RS2 and MRCI in molpro. Two
new related methods, RS2C and MRCIC, have been also available in molpro.
For these programs, the limit is now 32 active orbitals and there is no
limit on number of closed orbitals. The new MRCIC program works only for
one state (typically ground state with multi-reference character).

You can use them with {rs2c;...} or {mrcic;...} just like old programs.


On Tue, May 23, 2017 at 7:34 PM, Evgeniy Gromov <
evgeniy.gromov at pci.uni-heidelberg.de> wrote:

> Dear Developers and Users of Molpro,
> If I am not mistaken, the limit of 32 active orbitals is supposed to have
> been (quasi) removed in molpro 2012.1.
> I vaguely remember that some trick is however needed before or during the
> compilation to actually get rid
> of that limit. I will very much appreciate a hint for that trick.
> Many thanks!
> Best regards,
> Evgeniy
> --
> Dr. Evgeniy Gromov
> Theoretische Chemie
> Physikalisch-Chemisches Institut
> Im Neuenheimer Feld 229
> D-69120 Heidelberg
> Germany
> Telefon: +49/(0)6221/545213
> Fax: +49/(0)6221/545221
> E-mail: evgeniy.gromov at pci.uni-heidelberg.de
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