<div dir="ltr"><div>Dear Molpro developer,</div><div> How to rectify the error in single point calculation of ccsd(T).</div><div>The error have been pasted below</div><div><br></div><div>Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)</div><div><br></div><div> ?Error: RHF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 19, 2015 at 12:42 AM, <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. Problem insufficient memory available (???)<br>
2. Re: Problem insufficient memory available (Kirk Peterson)<br>
3. Re: Technical Question (Gerald Knizia)<br>
4. Re: Technical Question (Martin Spenke)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 19 May 2015 00:49:15 +0800<br>
From: ??? <<a href="mailto:h7911200@gmail.com">h7911200@gmail.com</a>><br>
To: <a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a><br>
Subject: [molpro-user] Problem insufficient memory available<br>
Message-ID:<br>
<CACwCUQDeD=e69U-dG6F_q=<a href="mailto:hwXLWKy%2ByxOZJCMemkx-VP_aiOiQ@mail.gmail.com">hwXLWKy+yxOZJCMemkx-VP_aiOiQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Molpro-users,<br>
<br>
Whether this problem can be solved?<br>
I tried many way to slove it.but the problem still exists.<br>
<br>
that it my input:<br>
GEOMETRY = {ang; O1; O2,O1,R}<br>
GPRINT<br>
BASIS = AVQZ<br>
R = 1.4<br>
closed,2,0,0,0,2,0,0<br>
occ,5,2,2,0,4,1,1,0<br>
do i = 1,8<br>
wf,16,i,2<br>
multi;ORBITAL,IGNORE_ERROR;state,6<br>
mrci;ORBITAL,IGNORE_ERROR;state,6;MEMORY,4,M<br>
<br>
enddo<br>
<br>
problem:<br>
insufficient memory available - require 3713294 have<br>
2331704<br>
the request was for real words<br>
<br>
Thank you for your help.<br>
<br>
<br>
Best regards<br>
<br>
Andy<br>
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Message: 2<br>
Date: Mon, 18 May 2015 11:42:00 -0700<br>
From: Kirk Peterson <<a href="mailto:kipeters@wsu.edu">kipeters@wsu.edu</a>><br>
To: ??? <<a href="mailto:h7911200@gmail.com">h7911200@gmail.com</a>><br>
Cc: molpro-user molpro-user <<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br>
Subject: Re: [molpro-user] Problem insufficient memory available<br>
Message-ID: <<a href="mailto:3B959A18-B0C4-41FF-9606-19A38C680AFE@wsu.edu">3B959A18-B0C4-41FF-9606-19A38C680AFE@wsu.edu</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Andy,<br>
<br>
the memory directive is global and does not belong in a program block as you have it below. It should be at the very top of your<br>
input file. Even so, what you have specified, 4 megaword,s is quite small. I would recommend starting with<br>
a value of at least 50.<br>
<br>
best regards,<br>
<br>
-Kirk<br>
<br>
> On May 18, 2015, at 9:49 AM, ??? <<a href="mailto:h7911200@gmail.com">h7911200@gmail.com</a>> wrote:<br>
><br>
> Dear Molpro-users,<br>
><br>
> Whether this problem can be solved?<br>
> I tried many way to slove it.but the problem still exists.<br>
><br>
> that it my input:<br>
> GEOMETRY = {ang; O1; O2,O1,R}<br>
> GPRINT<br>
> BASIS = AVQZ<br>
> R = 1.4<br>
> closed,2,0,0,0,2,0,0<br>
> occ,5,2,2,0,4,1,1,0<br>
> do i = 1,8<br>
> wf,16,i,2<br>
> multi;ORBITAL,IGNORE_ERROR;state,6<br>
> mrci;ORBITAL,IGNORE_ERROR;state,6;MEMORY,4,M<br>
><br>
> enddo<br>
><br>
> problem:<br>
> insufficient memory available - require 3713294 have<br>
> 2331704<br>
> the request was for real words<br>
><br>
> Thank you for your help.<br>
><br>
><br>
> Best regards<br>
><br>
> Andy<br>
><br>
> _______________________________________________<br>
> Molpro-user mailing list<br>
> <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
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<br>
Message: 3<br>
Date: Mon, 18 May 2015 14:46:52 -0400<br>
From: Gerald Knizia <<a href="mailto:knizia@theochem.uni-stuttgart.de">knizia@theochem.uni-stuttgart.de</a>><br>
To: Martin Spenke <<a href="mailto:martinspenke@yahoo.de">martinspenke@yahoo.de</a>><br>
Cc: "<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>" <<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br>
Subject: Re: [molpro-user] Technical Question<br>
Message-ID: <<a href="mailto:1431974812.29913.9.camel@theochem.uni-stuttgart.de">1431974812.29913.9.camel@theochem.uni-stuttgart.de</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
Dear Martin,<br>
FCIDUMP is not meant for actual calculations in this way. It is more of<br>
a debugging & experimenting tool, meant for cases in which the full<br>
integral transformation is trivial(!) compared to what you intend to do<br>
with it afterwards (that is, high-order coupled cluster, FCI-like<br>
treatments, stochastic methods, etc). It is not for routine<br>
calculations.<br>
<br>
Note also that fci computes the FULL integral transformation, not only<br>
the active space integrals, as you seem to imply. The only orbitals<br>
which get removed are core orbitals, but non-core closed and virtual<br>
orbitals stay in.<br>
<br>
If you need more complex stuff, you could try to hack up your own<br>
integrals. E.g., from fitting integrals via wmme (which is a program<br>
available at my homepage and also comes with some python code for<br>
reading Molpro xml files).<br>
<br>
Best wishes,<br>
Gerald<br>
<br>
<br>
<br>
On Sat, 2015-05-16 at 17:27 +0000, Martin Spenke wrote:<br>
> Thanks a lot Muammar,<br>
><br>
><br>
> now i have another problem, i try to dump the 2-electron integrals by<br>
> FCIDUMP keyword for 110 atoms, but regardless of using gdirect or<br>
> not,<br>
> it takes me huge huge amount of memory, any possible way to circumvent<br>
> this ?<br>
> I have 512 GB ram available and let it run on 16 processors, but it<br>
> seems it is not enough to obtain FCIDUMP file.<br>
><br>
><br>
> number of electrons : 6<br>
> considered occupied states : 3<br>
> considered unoccupied states : 3<br>
> The molecule has many orbitals but i am only interested in homo-lumo<br>
> region,<br>
> i do not figure it out why molpro needs such a huge amount of memory<br>
> for dumping<br>
> FCIDUMP file for this relatively small active space ?????<br>
><br>
><br>
> Best wishes<br>
> Martin<br>
><br>
><br>
><br>
><br>
> Muammar El Khatib <<a href="mailto:muammarelkhatib@gmail.com">muammarelkhatib@gmail.com</a>> schrieb am 19:07<br>
> Samstag, 16.Mai 2015:<br>
><br>
><br>
><br>
> Hi Martin,<br>
><br>
> On 14/05/15 21:19, Martin Spenke wrote:<br>
> > Unfortunately my tmp file increase to some 200-300 GB, how can i<br>
> avoid that<br>
> > molpro writes the 2-electron integrals into the disk<br>
><br>
><br>
> Check the GDIRECT directive in the manual:<br>
><br>
> <a href="https://www.molpro.net/info/2012.1/doc/manual/node131.html" target="_blank">https://www.molpro.net/info/2012.1/doc/manual/node131.html</a><br>
><br>
><br>
> Regards,<br>
><br>
> --<br>
> Muammar El Khatib.<br>
> <a href="http://muammar.me" target="_blank">http://muammar.me</a> | <a href="http://proyectociencia.org" target="_blank">http://proyectociencia.org</a><br>
><br>
><br>
> _______________________________________________<br>
> Molpro-user mailing list<br>
> <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Molpro-user mailing list<br>
> <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Mon, 18 May 2015 19:08:57 +0000 (UTC)<br>
From: Martin Spenke <<a href="mailto:martinspenke@yahoo.de">martinspenke@yahoo.de</a>><br>
To: Gerald Knizia <<a href="mailto:knizia@theochem.uni-stuttgart.de">knizia@theochem.uni-stuttgart.de</a>><br>
Cc: "<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>" <<a href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br>
Subject: Re: [molpro-user] Technical Question<br>
Message-ID:<br>
<<a href="mailto:1870345913.2371788.1431976137997.JavaMail.yahoo@mail.yahoo.com">1870345913.2371788.1431976137997.JavaMail.yahoo@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Gerald,?<br>
many many thanks, i was?falsely assuming that ?integral transformation is?only done for the active space.I need FCIDUMP for a subsequent dmrg calculation, but before dumping the integrals, i also need to perform orbital localization and rotation.<br>
Any way i already downloaded your wmme code. I may come back to you again.Best wishesMartin<br>
<br>
<br>
Gerald Knizia <<a href="mailto:knizia@theochem.uni-stuttgart.de">knizia@theochem.uni-stuttgart.de</a>> schrieb am 20:46 Montag, 18.Mai 2015:<br>
<br>
<br>
Dear Martin,<br>
FCIDUMP is not meant for actual calculations in this way. It is more of<br>
a debugging & experimenting tool, meant for cases in which the full<br>
integral transformation is trivial(!) compared to what you intend to do<br>
with it afterwards (that is, high-order coupled cluster, FCI-like<br>
treatments, stochastic methods, etc). It is not for routine<br>
calculations.<br>
<br>
Note also that fci computes the FULL integral transformation, not only<br>
the active space integrals, as you seem to imply. The only orbitals<br>
which get removed are core orbitals, but non-core closed and virtual<br>
orbitals stay in.<br>
<br>
If you need more complex stuff, you could try to hack up your own<br>
integrals. E.g., from fitting integrals via wmme (which is a program<br>
available at my homepage and also comes with some python code for<br>
reading Molpro xml files).<br>
<br>
Best wishes,<br>
Gerald<br>
<br>
<br>
<br>
On Sat, 2015-05-16 at 17:27 +0000, Martin Spenke wrote:<br>
> Thanks a lot Muammar,<br>
><br>
><br>
> now i have another problem, i try to dump the 2-electron integrals by<br>
> FCIDUMP keyword for 110 atoms, but regardless of using gdirect or<br>
> not,<br>
> it takes me huge huge amount of memory, any possible way to circumvent<br>
> this ?<br>
> I have 512 GB ram available and let it run on 16 processors, but it<br>
> seems it is not enough to obtain FCIDUMP file.<br>
><br>
><br>
> number of electrons : 6<br>
> considered occupied states : 3<br>
> considered unoccupied states : 3<br>
> The molecule has many orbitals but i am only interested in homo-lumo<br>
> region,<br>
> i do not figure it out why molpro needs such a huge amount of memory<br>
> for dumping<br>
> FCIDUMP file for this relatively small active space ?????<br>
><br>
><br>
> Best wishes<br>
> Martin<br>
><br>
><br>
><br>
><br>
> Muammar El Khatib <<a href="mailto:muammarelkhatib@gmail.com">muammarelkhatib@gmail.com</a>> schrieb am 19:07<br>
> Samstag, 16.Mai 2015:<br>
><br>
><br>
><br>
> Hi Martin,<br>
><br>
> On 14/05/15 21:19, Martin Spenke wrote:<br>
> > Unfortunately my tmp file increase to some 200-300 GB, how can i<br>
> avoid that<br>
> > molpro writes the 2-electron integrals into the disk<br>
><br>
><br>
> Check the GDIRECT directive in the manual:<br>
><br>
> <a href="https://www.molpro.net/info/2012.1/doc/manual/node131.html" target="_blank">https://www.molpro.net/info/2012.1/doc/manual/node131.html</a><br>
><br>
><br>
> Regards,<br>
><br>
> --<br>
> Muammar El Khatib.<br>
> <a href="http://muammar.me" target="_blank">http://muammar.me</a> | <a href="http://proyectociencia.org" target="_blank">http://proyectociencia.org</a><br>
><br>
><br>
> _______________________________________________<br>
> Molpro-user mailing list<br>
> <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Molpro-user mailing list<br>
> <a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>
> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>
<br>
<br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div><b><i><font style="background-color:rgb(255,255,255)" color="#9900ff">With regards</font></i></b></div><div dir="ltr"><b><i><font style="background-color:rgb(255,255,255)" color="#0000ff">A.Mano priya,<br>Research Scholar,<br>Molecular Quantum Mechanics Laboratory<br>Department of Physics,<br>Bharathiar university,<br>Coimbatore.</font></i></b><br></div></div></div></div>
</div>