From owner-chemistry@ccl.net Fri Mar 7 12:06:00 2014 From: "Tudor Spataru ts2407#%#columbia.edu" To: CCL Subject: CCL: NwChem onion error with MCSCF as high Message-Id: <-49819-140307112505-23902-8ZOlMZqGwssFfsd6IptP8w ~~ server.ccl.net> X-Original-From: "Tudor Spataru" Date: Fri, 7 Mar 2014 11:25:04 -0500 Sent to CCL by: "Tudor Spataru" [ts2407**columbia.edu] Dear All, I am trying to run an oniom calculations with MCSCF as a high theory (model) and DFT (B3LYP) as a low theory(real). DFT it seems to work perfectly, while MCSCF is not running. This is strange taking into account that absolutely the same MCSCF options and the same keywords in separate calculations are running perfectly, while in onion not. The copy of the error is here: ONIOM HIGH+MODEL ---------------- task_gradient: unknown theory 0 ------------------------------------------------------------------------ There is an error in the input file ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation For further details see manual section: My file is here: title "baseon_initial" start baseon_initial charge -1 geometry units angstroms noautoz N -0.95397587 2.95740479 2.14169265 Co -1.03175053 3.95352527 0.28303474 N -0.38447491 3.65785155 -1.66657841 N -2.21192196 2.39508772 -0.36274893 C -1.84045646 2.04779587 2.51818735 C 1.35860107 4.98010449 1.90036474 C 0.87047059 4.35233977 3.05589061 C 2.51269852 5.97500658 1.82560352 H 1.36754534 4.61847968 3.97580650 C -0.16352515 3.41817832 3.18262110 C -0.57305121 2.71306962 4.47227292 C -1.80654069 1.88233294 4.04001994 H -2.72170924 2.28737168 4.46293739 C -2.70809155 1.30806410 1.70285982 C -2.81154287 1.46132430 0.30185479 C -3.66954394 0.60040921 -0.64267787 C -3.10359966 1.00147846 -2.03807378 H -2.32655156 0.30061412 -2.33271601 C -2.48909045 2.40447671 -1.79251906 H -3.23492907 3.17507056 -1.98481837 C -1.33546028 3.67539117 -3.81663807 C -0.06294607 4.56355531 -3.79078836 H -0.24520733 5.56482355 -4.16385491 C 0.29319528 4.57555496 -2.30333868 C 1.46986654 5.47877863 -0.30523312 C 1.19869335 5.45592892 -1.68822415 C 2.50688690 6.40291319 0.33403454 H 2.37263205 6.81538270 2.49687104 N 0.86228799 4.77227986 0.63083794 H -0.63320033 1.89564143 -2.77048337 H -4.69363885 0.96171637 -0.55238706 C -1.18841530 2.80575101 -2.54186546 H -2.21431594 4.30456789 -3.71737654 H -1.43261212 3.10121764 -4.73217754 H 0.74338252 4.13406365 -4.37974542 H 1.71340665 6.17245181 -2.30327363 H 3.47947035 6.30505776 -0.13489209 H 2.19330702 7.43586015 0.21602934 H 3.45452923 5.50297071 2.09688761 H -0.80453276 3.41703098 5.26506045 H 0.22817464 2.07405164 4.83765996 H -3.33065865 0.57838713 2.18759855 H -1.74767248 0.84204759 4.33643676 H -3.86132794 0.99791812 -2.81651531 C -2.43197524 5.60816783 0.38515618 H -2.24651519 6.31045295 1.20925468 H -2.43806326 6.21157090 -0.53467763 H -3.45960867 5.24137404 0.51556660 C 3.98033352 -1.40218052 -0.24335612 C 1.82017412 -1.13383339 0.28426693 C 3.59760420 -0.05775958 -0.29207224 C 5.27393835 -1.78243595 -0.55833895 H 0.82739488 -1.39262230 0.56624814 C 4.50076642 0.93568429 -0.64473118 C 6.20552946 -0.79060708 -0.93017179 H 5.57517275 -2.81594412 -0.52984110 C 5.81826899 0.57699251 -0.97035742 H 4.17859666 1.96062820 -0.66733614 N 2.83030457 -2.10002815 0.15569324 N 2.25833416 0.06563919 0.04308170 C 7.58417734 -1.26146775 -1.34301956 H 7.95454622 -2.01797712 -0.65843635 H 7.55050657 -1.70518137 -2.33550184 H 8.30967452 -0.46119959 -1.36931559 C 6.73561105 1.70261967 -1.40284381 H 6.59410301 1.93962749 -2.46065935 H 6.51168627 2.59591566 -0.83270806 H 7.78772075 1.48041267 -1.25458450 O -0.85535110 -7.40167032 0.74784510 H -0.66471362 -8.16152636 0.20957727 C -3.65510720 -0.89399250 -0.30923488 H -3.69820898 -1.00356968 0.76342243 H -2.71834804 -1.33114738 -0.63870809 C -4.83487107 -1.70198377 -0.90432345 H -4.62446746 -1.99409882 -1.92597800 H -5.73128916 -1.09599421 -0.90327474 C -5.10575232 -2.89461117 -0.01835989 O -5.55712215 -2.76047750 1.09964193 N -4.77233827 -4.12678292 -0.49908035 H -4.40312008 -4.20638367 -1.42742247 C -4.74650016 -5.27284060 0.38592480 H -5.67766013 -5.83395584 0.35390153 H -4.63904964 -4.89061061 1.39078620 C -3.61431926 -6.24625772 0.06571528 H -3.57436405 -6.98777202 0.85997411 C -3.78743560 -6.94873392 -1.28098431 H -3.77730327 -6.24065263 -2.10077759 H -3.00073370 -7.66523045 -1.47186126 H -4.72934631 -7.47680598 -1.27934736 O -2.37041832 -5.49291136 0.13850719 P -0.96600039 -6.09437209 -0.17397115 O -0.01928817 -5.04353376 0.50786757 O -0.67306817 -6.43829764 -1.55903299 C 2.73713344 -3.46885178 0.37109204 O 2.72741750 -4.28822686 -0.74041447 C 1.98203330 -4.10855650 1.51809215 C 2.20268414 -5.57597270 -0.39578290 C 1.34192215 -5.34686174 0.86008987 H 2.69856078 -4.46489428 2.25060542 H 1.59721370 -5.90122657 -1.22419002 H 1.33372240 -6.19522078 1.53039218 C 3.35578452 -6.54153898 -0.19203223 H 3.88770496 -6.65050502 -1.12699573 H 2.98168460 -7.51702031 0.09740551 O 4.23902136 -6.11586096 0.83613828 H 4.73620217 -5.37162090 0.50901011 O 1.01886991 -3.30779790 2.14989057 H 1.45933418 -2.66194209 2.68695155 end basis high C library "6-31G" H library "6-31G" Co library "6-31G**" N library "6-31G" end basis low C library "6-31G**" H library "6-31G" P library "6-31G**" O library "6-31G**" N library "6-31G**" Co library "6-31G**" end MCSCF multiplicity 2 ACTIVE 13 ACTELEC 13 maxiter 1999 END dft iterations 1999 mult 2 xc b3lyp end oniom low dft basis low high MCSCF basis high model 60 charge 0 16 71 0.709 55 61 0.709 57 65 0.709 59 94 0.766 end task oniom optimize Best wishes, Tudor My name is: Tudor Spataru, my e-mail address is: ts2407{:}columbia.edu From owner-chemistry@ccl.net Fri Mar 7 12:40:00 2014 From: "Matthias Heger mheger[A]gwdg.de" To: CCL Subject: CCL: Domain information in Molpro Message-Id: <-49820-140307122533-2256-2eICvP5TtPdbrgB/YkhRcw**server.ccl.net> X-Original-From: Matthias Heger Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="ISO-8859-15"; format=flowed Date: Fri, 7 Mar 2014 18:26:26 +0100 MIME-Version: 1.0 Sent to CCL by: Matthias Heger [mheger(a)gwdg.de] Hello everyone, I am doing locally correlated calculations in Molpro 2012, and at some point I have to start from previously stored domains. Unfortunately, the output then does not contain the "Orbital domains" block with the orbitals, charges and centers anymore, which I would like to include. It appears that this info is only given if the domains are created anew and not if they are re-read. Is there any way to trigger printing this information? I tried a few things with the "locali" subprogram, but so far haven't been able to get the information I am looking for. Thanks MH From owner-chemistry@ccl.net Fri Mar 7 13:15:00 2014 From: "darren.rhodes darren.rhodes{:}gmail.com" To: CCL Subject: CCL: NCIPLOT Message-Id: <-49821-140307113030-24315-6cwTnnXz5SpwvuxTkRdOXA]*[server.ccl.net> X-Original-From: "darren.rhodes" Content-Type: multipart/alternative; boundary=089e0102d9fc50b9d304f406c5a5 Date: Fri, 7 Mar 2014 16:30:24 +0000 MIME-Version: 1.0 Sent to CCL by: "darren.rhodes" [darren.rhodes- -gmail.com] --089e0102d9fc50b9d304f406c5a5 Content-Type: text/plain; charset=ISO-8859-1 Hi All I've asked for (and got) NCIPLOT to be installed on the ARCHER supercomputer at Edinburgh ... for those who use the facility, here's a link http://www.archer.ac.uk/documentation/software/nciplot/ Hope this is of interest, Darren. -- "I have no doubt that if a party creates and sends an electronically created document then he will be treated as having signed it to the same extent that he would in law be treated as having signed a hard copy of the same document. The fact that the document is created electronically as opposed to as a hard copy can make no difference." Pelling J in Mehta v J Pereira Fernandes SA [2006] EWHC 813 (Ch) Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/ --089e0102d9fc50b9d304f406c5a5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi = All

I&#= 39;ve asked for (and got) NCIPLOT to be installed on the ARCHER supercomput= er at Edinburgh ... for those who use the facility, here's a link http://www.a= rcher.ac.uk/documentation/software/nciplot/

Hope this = is of interest,

Darren.

--
"I have no doubt th= at if a party creates and sends an electronically created document then he = will be treated as having signed it to the same extent that he would in law= be treated as having signed a hard copy of the same document. The fact tha= t the document is created electronically as opposed to as a hard copy can m= ake no difference." =A0Pelling J in Mehta v J Pereira Fernandes SA [20= 06] EWHC 813 (Ch)

Key ID:- 0xB76FE0B9 http://pgpkeys.mit.edu:11371/
--089e0102d9fc50b9d304f406c5a5-- From owner-chemistry@ccl.net Fri Mar 7 18:04:00 2014 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor!=!fluor.quimica.uniovi.es" To: CCL Subject: CCL: NCIPLOT Message-Id: <-49822-140307174653-22448-6q54XbAhjGgBeRMKYwqxMA/./server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Fri, 07 Mar 2014 22:49:39 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor:fluor.quimica.uniovi.es] On Fri, Mar 07, 2014 at 04:30:24PM +0000, darren.rhodes darren.rhodes{:}gmail.com wrote: > Hi All > > I've asked for (and got) NCIPLOT to be installed on the ARCHER > supercomputer at Edinburgh ... for those who use the facility, here's a > link http://www.archer.ac.uk/documentation/software/nciplot/ > > Hope this is of interest, > Darren, You should install critic2. It contains nciplot but is much more refinated and a program with highly improved capabilities. Regards, Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!------------------------------+----------------------- ! Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: victor[*]fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +----------------------------------------------+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)