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<div class="moz-cite-prefix">Laura,<br>
<br>
Not sure what you are trying to do, but: if you just want to save
CI vectors (1st run) and then use them in 2nd run to get
properties (trans), it is surely possible. There is a problem in
the second input: the CI run should be commented out. In any case,
for CI, START mean starting orbitals, there is no possibility to
restart CI vectors. So I guess if you simple comment the line
"{ci;start,3004.2;wf,30,4,2;state,1;}" in the second input out, it
should work. Please also note the redundancy in the first input:
for multi ORBITAL and SAVE mean actually the same. Also, for CI in
the first input, omit FILES, i.e. simply "save,3004.2". I would
also advise, as a good practice, to separate orbital and CI
records, e.g. use 300X.2 for orbitals, and 400X.2 for CI vectors,
etc; just not to get confused. Please also note that CI record
itself (3004.2 in your case) does contain the relevant orbitals
(which might slightly differ from start orbitals given to CI
code), so it is auto-sufficient, and the multi job in the second
input serves just to set up internal arrays properly: this is
something which we will fix in a future.<br>
<br>
Best,<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>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>
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<div>
<div>
<div><br>
<br>
</div>
</div>
</div>
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<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>
-- <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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