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

[Evgeniy Gromov]

Dear Sasha,

Thanks for your detailed reply. It is annoying that the new MRCIC code 
has at present very limited
functionalities. I am just curious if one could try the suggestion of 
Nike, which  is  to replace
int8 by int16 in the code, in order to overcome the 32-barrier of the 
old MRCI code?
Didn't someone try this before?

Kind regards,
Evgeniy

On 05/31/2017 11:52 AM, Alexander Mitrushchenkov wrote:
> Hi,
>
> The limit of 32 active orbitals is intrinsic for all orbital 
> configuration space algorithms implemented in Molpro as it is based on 
> integer*8 bit level routines (so it is 16 for integer*4 compilations), 
> and as such it will NEVER be changed, unless the codes are fully 
> rewritten. By, now new codes are being developed which allow any 
> nulber of CLOSED orbitals (but the number of ACTIVE is always limited 
> to 32). This currently only applies to RS2C code, and new MRCIC (CIC) 
> codes. These, however, still have more limited functionalities as 
> compared to RS2 or MRCI codes. For example, CIC code can calculate 
> only one (ground) state, there is no multi-state RS2C either, etc. All 
> codes, based on MRCI, like RS2,RS3,ACPF, etc, have the limit of 
> VALENCE (ACTIVE+CLOSED) orbitals of 32, and I say I do not believe 
> this will ever change.
>
> Best,
>
> -Sasha
>
> Le 26/05/2017 à 16:50, Evgeniy Gromov a écrit :
>> 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>
>>>
>>>     _______________________________________________
>>>     Molpro-user mailing list
>>>     Molpro-user at molpro.net <mailto:Molpro-user at molpro.net>
>>>     http://www.molpro.net/mailman/listinfo/molpro-user
>>>     <http://www.molpro.net/mailman/listinfo/molpro-user>
>>>
>>>
>>
>> -- 
>> 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
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
> -- 
> Dr. Alexander Mitrushchenkov, IGR
> Laboratoire de Modélisation et Simulation Multi Echelle
> UMR 8208 CNRS
> Université Paris-Est Marne-la-Vallée
> 5 Bd Descartes
> 77454 Marne la Vallée, Cedex 2, France
>
> Phone:    +33(0)160957316
> Fax:      +33(0)160957320
> e-mail:Alexander.Mitrushchenkov at u-pem.fr

-- 
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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