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

[Alexander Mitrushchenkov]

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>
>>
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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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-- 
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

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