<div dir="ltr"><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Dear Users,<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">I apologise for my ignorance. I confused hard disk memory with RAM and assumed that I had enough memory to run the job when in fact the memory per node in our cluster was not sufficient to run the job.<br><br></div><div class="gmail_default" style="font-family:times new roman,serif;font-size:small">Regards<br>Mahesh<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 6, 2014 at 4:30 PM, <span dir="ltr"><<a href="mailto:molpro-user-request@molpro.net" target="_blank">molpro-user-request@molpro.net</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Molpro-user mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. CASPT2 sudden exit with out printing any error message (G Mahesh)<br>
2. Re: pseudo canonical orbitals (Peter Knowles)<br>
3. high level question: computing excited states/non-adiabatic<br>
couplings/dipoles/multipoles for mid-weight elements in molpro<br>
vs. other programs (Markson, Samuel)<br>
<br>
<br>
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<br>
Message: 1<br>
Date: Fri, 5 Sep 2014 16:57:21 +0530<br>
From: G Mahesh <<a href="mailto:gmahesh@students.iiserpune.ac.in">gmahesh@students.iiserpune.ac.in</a>><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] CASPT2 sudden exit with out printing any error<br>
message<br>
Message-ID:<br>
<CACbNavz-FPLbTvw3Mox2srG4g3v0Ae8qM=<a href="mailto:gHrqrszswH6RQ9Cw@mail.gmail.com">gHrqrszswH6RQ9Cw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Users<br>
<br>
I'm performing a caspt2 calculation for a triplet ground and excited state<br>
with 4 state averaged (S0, S1, T1 and T2) casscf wave function as reference<br>
for caspt2 single point energy but, it is stopping suddenly and exiting<br>
with out printing any error message (have copied the end part of out put).<br>
For some calculations it was exited after some iterations of CASPT2.<br>
<br>
Here is the part of the input<br>
<br>
memory,1000,m<br>
gprint,orbitals=5<br>
symmetry,nosym<br>
geometry={<br>
---<br>
}<br>
{multi<br>
occ,41<br>
closed,28<br>
wf,72,1,0;state,2<br>
wf,72,1,2;state,2<br>
maxiter,40;<br>
}<br>
<br>
{rs2c,shift=0.3,maxiti=200<br>
state,1,1<br>
wf,72,1,2<br>
maxit,100}<br>
<br>
{rs2c,shift=0.3,maxiti=200<br>
state,1,2<br>
wf,72,1,2<br>
maxit,100}<br>
<br>
Partial out put<br>
<br>
Number of internal configurations: 736164<br>
Number of singly external configurations: 246614940<br>
Number of doubly external configurations: 8629935<br>
Total number of contracted configurations: 255981039<br>
Total number of uncontracted configurations:36317526245<br>
-----<br>
<br>
I guess it's not the issue related to memory exceeds total system memory.<br>
we have 438 Gb of memory per each node and I have asked for 128 Gb of memory<br>
<br>
Filesystem Size Used Avail Use% Mounted on<br>
/dev/sda1 16G 3.2G 12G 22% /<br>
tmpfs 32G 0 32G 0% /dev/shm<br>
/dev/sda5 438G 49G 367G 12% /state/partition1<br>
/dev/sda2 3.9G 283M 3.4G 8% /var<br>
<br>
<br>
Should I have to increase the memory? I hope I'm not making any silly<br>
mistake in my input.<br>
<br>
Thanks in advance for your suggestions<br>
<br>
Mahesh<br>
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<br>
Message: 2<br>
Date: Fri, 5 Sep 2014 11:14:55 +0000<br>
From: Peter Knowles <<a href="mailto:KnowlesPJ@cardiff.ac.uk">KnowlesPJ@cardiff.ac.uk</a>><br>
To: Kaveh Haghighi Mood <<a href="mailto:haghighi@pc.rwth-aachen.de">haghighi@pc.rwth-aachen.de</a>><br>
Cc: Molpro user mailing list <<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br>
Subject: Re: [molpro-user] pseudo canonical orbitals<br>
Message-ID: <<a href="mailto:3D4E4B8B-73C0-4A1A-B1CE-BDFF27DC8331@cardiff.ac.uk">3D4E4B8B-73C0-4A1A-B1CE-BDFF27DC8331@cardiff.ac.uk</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
<br>
On 5 Sep 2014, at 09:29, Kaveh Haghighi Mood <<a href="mailto:haghighi@pc.rwth-aachen.de">haghighi@pc.rwth-aachen.de</a>> wrote:<br>
<br>
> Dear all,<br>
><br>
> Molpro prints out pseudo canonical orbitals after MCSCF calculation with energies. In HF method orbital energies are<br>
> Fock operator. I what to know what are this printed numbers<br>
<br>
They are the eigenvalues of the effective Fock matrix built with the one-particle density matrix - see equation (21) of <a href="http://dx.doi.org/10.1016/0301-0104%2880%2980045-0" target="_blank">http://dx.doi.org/10.1016/0301-0104(80)80045-0</a> .<br>
<br>
> and is it possible to print those also for external (not optimized virtual)<br>
> orbitals.<br>
<br>
gprint,orbital=9999 in the input before the mcscf/multi/casscf command will cause all virtuals to be printed; reduce the number to print only a few.<br>
<br>
Peter<br>
<br>
<br>
<br>
--<br>
Prof. Peter J. Knowles<br>
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK<br>
Telephone +44 29 208 79182 Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a><br>
WWW <a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html" target="_blank">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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<br>
Message: 3<br>
Date: Fri, 5 Sep 2014 18:34:03 -0400<br>
From: "Markson, Samuel" <<a href="mailto:smarkson@cfa.harvard.edu">smarkson@cfa.harvard.edu</a>><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] high level question: computing excited<br>
states/non-adiabatic couplings/dipoles/multipoles for mid-weight<br>
elements in molpro vs. other programs<br>
Message-ID:<br>
<CAEfqk7PDL2doM_93Ka67i9Fb9kj=<a href="mailto:ciLpAri7OdrzGGGK%2BrDBVQ@mail.gmail.com">ciLpAri7OdrzGGGK+rDBVQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Molpro users,<br>
<br>
Rather high-level question here: I am hoping to produce potential curves<br>
(excited and otherwise--up through Rydberg) for alkali and alkali-halide<br>
diatomics (Rb2 and NaI being the first targets), along with non-adiabatic<br>
couplings and dipole/higher multipole moments. What are the community's<br>
thoughts on such calculations in molpro, when compared to other programs (I<br>
am thinking mainly of molcas, but perhaps there are other recommendable<br>
tools that I should benchmark)? Can I expect such calculations to be<br>
accurate, even for avoided-crossing-laden excited states, and possibly<br>
incorporating heavier elements?<br>
<br>
For context, I'm mainly an AMO physicist who is usually content to use<br>
other people's potential curves (typically for TDSE calculations), but who<br>
is suddenly compelled to produce his own. To wit, while I can happily run<br>
molpro calculations, I don't have a sharp sense of what pitfalls there<br>
might be in trying to produce states on somewhat heavier elements up<br>
through the Rydberg regime, and then studying the Stark effects on those<br>
states (as I realize many basis sets happily leave off those<br>
elements/regimes).<br>
<br>
All forms of kibitzing appreciated.<br>
<br>
Thanks in advance!<br>
<br>
Samuel<br>
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End of Molpro-user Digest, Vol 74, Issue 5<br>
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</blockquote></div><br></div></div>