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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"
type="cite">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<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>
<blockquote type="cite"
cite="mid:bed3a845-198a-bac6-4f5d-f285923d6a6c@pci.uni-heidelberg.de">
<meta content="text/html; charset=utf-8"
http-equiv="Content-Type">
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>
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</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">evgeniy.gromov@pci.uni-heidelberg.de</a></pre>
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