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<div class="moz-cite-prefix">Laura,<br>
<br>
You were right, and multi in the second input does not help to
properly set up arrays. To avoid any problem like that, please
rerun (BOTH) jobs putting somewhere in the beggining of the input
"gparam,ibank=1" (for BOTH inputs). Then you do not need multi in
second file at all. Please note that the binary files will most
probably be not fully compatible with default (i.e. ibank=2) runs.
In principle, ibank=1 may affect the performance for very big
calculations, with large size matrix multiplications, vector
machines etc etc, but probably it is not really that important,
especially for modern computers.<br>
<br>
-Alexander<br>
<br>
Le 30/11/2015 11:59, Laura McKemmish a écrit :<br>
</div>
<blockquote
cite="mid:CAFF4LUPEiw80sGQCwC63OjdjFfc_6V_tCrW_kng4HqJpwwkOSA@mail.gmail.com"
type="cite">
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<div>
<div>Hi Alexander, <br>
<br>
</div>
Thanks for the advice here. I was wondering if you could
help me correct the following input files (which are
currently not working). As far as I know, they are both
using the same Molpro environment (number of processors,
same version etc); however, there is a possibility the
node type is different. I think, however, it is probably
a more basic mistake in my input. <br>
<br>
</div>
FIRST FILE: <br>
<br>
gthresh,twoint=1.d-12,prefac=1.d-13,zero=1.d-9,energy=1.d-8;<br>
memory,1600,m<br>
gexpec,rel,Lop<br>
file,2,tio.wfu<br>
<br>
geometry={angstrom;<br>
Ti;<br>
O,Ti,1.52}<br>
<br>
basis=aug-cc-pVDZ<br>
<br>
occ,11,4,4,1;<br>
closed,6,2,2,0;<br>
core,6,2,2,0;<br>
frozen,0,0,0,0;<br>
{multi;orbital,3003.2;<br>
wf,30,4,2;state,1;lquant,0;<br>
save,3003.2;}<br>
<br>
{ci;<br>
wf,30,4,2;state,1;<br>
save,3004.2,FILES}<br>
<br>
</div>
SECOND FILE:<br>
<br>
gthresh,twoint=1.d-12,prefac=1.d-13,zero=1.d-9,energy=1.d-8;<br>
memory,1600,m<br>
gexpec,rel,Lop<br>
file,2,tio.wfu<br>
<br>
<br>
{multi;orbital,3003.2;<br>
wf,30,4,2;state,1;}<br>
<br>
{ci;start,3004.2;wf,30,4,2;state,1;}<br>
<br>
{ci;trans,3004.2,3004.2}<br>
<br>
Thanks,<br>
</div>
</div>
Laura. <br>
<div>
<div>
<div>
<div>
<div><br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Nov 28, 2015 at 9:39 AM,
Alexander Mitrushchenkov <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:Alexander.Mitrushchenkov@u-pem.fr"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Laura,<br>
<br>
To save CI vectors, the only way is to use binary files.
However, the molpro binary files are not supposed to be
transferable. These are very likely to be incompatible
between different molrpo versions, and even the same version
compiled with different parameters. Also, if I well
remember, there can be incompatibily between serial/parallel
runs. So if you use it, ensure that molpro environment is
the same.<br>
<br>
With CI vectors there might be one additional problem
related to internal molpro architecture (in particular ntb
and related arrays). When restarting CI vectors, I advise to
perform some MULTI calculation, even if you do not need it,
before using restart CI records. This should properly set up
internal arrays.<br>
<br>
Best,<br>
<br>
Alexander
<div>
<div class="h5"><br>
<br>
Le 26/11/2015 20:58, Laura McKemmish a écrit :<br>
</div>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="h5">
Hi,<br>
<br>
I am looking to produce MRCI wavefunctions from
separate calculations for different electronic states,
then use them in a latter combination (e.g. to find
transition moments using the biorth command etc).<br>
<br>
Looking at the manual and previous questions, there
seems to may be two ways I can do this:<br>
(1) Use the Molpro binary files or<br>
(2) Use the Matrop to print out the MRCI vectors, then
read them in later (not sure if this file size is
prohibitive).<br>
<br>
I have made both of these options work sometimes for
saving CASSCF orbitals, and the first work
sporadically for saving MRCI wave functions. I am
happy with the second option (human-readable file) for
the CASSCF orbitals as it seems to be reliable and is
quite portable. I am running into a lot of
difficulties storing binary files in one job, then
reusing them in another job. It sometimes works (when
I do things in one order) but not other times (when I
do something slightly different, though I am not sure
what has made the difference). If I transport the same
*.wfu file between multiple jobs, when do my records
get overwritten?<br>
<br>
Any advice on the above would be very much
appreciated. Also, any way to get information about
what records are stored in a particular binary file
would be great to know. Should I be storing orbitals
and/or CI wave functions in certain records (e.g.
3001.2?)<br>
<br>
Thanks very much for any assistance/ advice with this.<br>
<br>
Kind Regards<br>
Laura.<br>
</div>
</div>
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<br>
-- <br>
Dr. Alexander Mitrushchenkov, IGR<br>
Laboratoire de Modélisation et Simulation Multi Echelle<br>
UMR 8208 CNRS<br>
Université Paris-Est Marne-la-Vallée<br>
5 Bd Descartes<br>
77454 Marne la Vallée, Cedex 2, France<br>
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<br>
<br>
<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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