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<div class="moz-cite-prefix">Hi Evgeniy,<br>
<br>
As I wrote to Nike, I think it is more complicated than it seems
as it is hardwired in many places, and also included through some
efficient bit routines in C which I guess can not be done int*16.
As far as I can see, nobody from Molpro team (which is not that
big) will do this soon. Also because we can not really see the
practical use of it. Already 32 active orbitals is far too
heavy/undoable (many billions) for MRCI kind of treatmeant with
any imaginable computer in near future [unless you have very few
active electrons but this is not the case normally for chemical
species]. The only use would be perhaps for CASSCF with different
CI part, as FCIQMC or DMRG, but that would require full rewriting
of CASSCF code anyway, as the nonlinear optimization algorithms of
CASSCF are strongly bound to classical CI approach. If this new
CASSCF will ever be done, there will be no restrictions of course.
<br>
<br>
CIC code is being actively developed, and I suppose will hopefully
be much more functional in the new official release, including
many-state calculation via projection, and properties.<br>
<br>
But if you have the source code license, of course you can try,
and eventually share your experience on that.<br>
<br>
Best,<br>
<br>
-Sasha<br>
<br>
Le 01/06/2017 à 14:44, Evgeniy Gromov a écrit :<br>
</div>
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Dear Sasha,<br>
<br>
Thanks for your detailed reply. It is annoying that the new MRCIC
code has at present very limited<br>
functionalities. I am just curious if one could try the suggestion
of Nike, which is to replace<br>
int8 by int16 in the code, in order to overcome the 32-barrier of
the old MRCI code?<br>
Didn't someone try this before?<br>
<br>
Kind regards,<br>
Evgeniy<br>
<br>
On 05/31/2017 11:52 AM, Alexander Mitrushchenkov wrote:<br>
<blockquote
cite="mid:5914b2a4-c23e-dda2-e29c-8415224a16d4@u-pem.fr"
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<div class="moz-cite-prefix">Hi,<br>
<br>
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.<br>
<br>
Best,<br>
<br>
-Sasha<br>
<br>
Le 26/05/2017 à 16:50, Evgeniy Gromov a écrit :<br>
</div>
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cite="mid:bed3a845-198a-bac6-4f5d-f285923d6a6c@pci.uni-heidelberg.de">
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Dear Sham,<br>
<br>
Thanks very much for your reply. Yes, I meant the previously
existing limit for the number<br>
of closed shell inactive but correlated orbitals in MRCI. This
is supposed to have been removed in molpro2012.<br>
However, I still get this message "TOO MANY ACTIVE ORBITALS:
...", when running a mrci calculation<br>
with molpro2012.1.<br>
<br>
My input for mrci is:<br>
<br>
{ci;wf,86,1,0;save,3010.1;state,6;noexc}<br>
{ci;wf,86,1,2;save,3020.1;state,6;noexc}<br>
!<br>
lsint<br>
!<br>
{ci;hlsmat,ls,3010.1,3020.1}<br>
<br>
I tried to replace "ci" with "mrcic" as you suggested but the
job crashed with an error,<br>
which indicated that it doesn't "know" the keyword "mrcic".
Also in the manual<br>
I didn't find such a keyword, though it is mentioned that
there is "a new internally<br>
contracted MRCI code: MRCIC ...". Do you have any example of
input with "mrcic"<br>
keyword?<br>
<br>
Best regards,<br>
Evgeniy<br>
<br>
<br>
<div class="moz-cite-prefix">On 05/24/2017 11:29 AM, Sham K
wrote:<br>
</div>
<blockquote
cite="mid:CAMu9eMJ2CUTYRDo2+QhQ7zk+VmtX4woAf90a3VkDdah++nQKMg@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>
<div>Dear Evgeniy,<br>
<br>
</div>
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).<br>
</div>
<br>
</div>
<div>You can use them with {rs2c;...} or {mrcic;...}
just like old programs.<br>
<br>
</div>
Best,<br>
</div>
Sham<br>
<div>
<div><br>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, May 23, 2017 at 7:34 PM,
Evgeniy Gromov <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:evgeniy.gromov@pci.uni-heidelberg.de"
target="_blank">evgeniy.gromov@pci.uni-heidelberg.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
Developers and Users of Molpro,<br>
<br>
If I am not mistaken, the limit of 32 active orbitals
is supposed to have been (quasi) removed in molpro
2012.1.<br>
I vaguely remember that some trick is however needed
before or during the compilation to actually get rid<br>
of that limit. I will very much appreciate a hint for
that trick.<br>
Many thanks!<br>
<br>
Best regards,<br>
Evgeniy<br>
<br>
-- <br>
<br>
Dr. Evgeniy Gromov<br>
Theoretische Chemie<br>
Physikalisch-Chemisches Institut<br>
Im Neuenheimer Feld 229<br>
D-69120 Heidelberg<br>
Germany<br>
<br>
Telefon: <a moz-do-not-send="true"
href="tel:%2B49%2F%280%296221%2F545213"
value="+496221545213" target="_blank">+49/(0)6221/545213</a><br>
Fax: <a moz-do-not-send="true"
href="tel:%2B49%2F%280%296221%2F545221"
value="+496221545221" target="_blank">+49/(0)6221/545221</a><br>
E-mail: <a moz-do-not-send="true"
href="mailto:evgeniy.gromov@pci.uni-heidelberg.de"
target="_blank">evgeniy.gromov@pci.uni-heidelb<wbr>erg.de</a><br>
<br>
______________________________<wbr>_________________<br>
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rel="noreferrer" target="_blank">http://www.molpro.net/mailman/<wbr>listinfo/molpro-user</a><br>
</blockquote>
</div>
<br>
</div>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:evgeniy.gromov@pci.uni-heidelberg.de" moz-do-not-send="true">evgeniy.gromov@pci.uni-heidelberg.de</a></pre>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Molpro-user mailing list
<a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>
<a moz-do-not-send="true" class="moz-txt-link-freetext" href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></pre>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
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: <a moz-do-not-send="true" class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:evgeniy.gromov@pci.uni-heidelberg.de" moz-do-not-send="true">evgeniy.gromov@pci.uni-heidelberg.de</a></pre>
</blockquote>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
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: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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