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

[Evgeniy Gromov]

Dear Sham,

Thanks very much for your reply. Yes, I meant the previously existing 
limit for the number
of closed shell inactive but correlated orbitals in MRCI. This is 
supposed to have been removed in molpro2012.
However, I still get this message "TOO MANY ACTIVE ORBITALS: ...", when 
running a mrci calculation
with molpro2012.1.

My input for mrci is:

{ci;wf,86,1,0;save,3010.1;state,6;noexc}
{ci;wf,86,1,2;save,3020.1;state,6;noexc}
!
lsint
!
{ci;hlsmat,ls,3010.1,3020.1}

I tried to replace "ci" with "mrcic" as you suggested but the job 
crashed with an error,
which indicated that it doesn't "know" the keyword "mrcic". Also in the 
manual
I didn't find such a keyword, though it is mentioned that there is "a 
new internally
contracted MRCI code: MRCIC ...". Do you have any example of input with 
"mrcic"
keyword?

Best regards,
Evgeniy


On 05/24/2017 11:29 AM, Sham K wrote:
> 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.
>
> Best,
> Sham
>
>
> On Tue, May 23, 2017 at 7:34 PM, Evgeniy Gromov 
> <evgeniy.gromov at pci.uni-heidelberg.de 
> <mailto: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 <tel:%2B49%2F%280%296221%2F545213>
>     Fax: +49/(0)6221/545221 <tel:%2B49%2F%280%296221%2F545221>
>     E-mail: evgeniy.gromov at pci.uni-heidelberg.de
>     <mailto:evgeniy.gromov at pci.uni-heidelberg.de>
>
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-- 
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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