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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>
<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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</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>
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<pre wrap="">_______________________________________________
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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 class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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