From owner-chemistry@ccl.net Tue Nov 8 05:03:00 2016 From: "Mariusz Radon mariusz.radon#gmail.com" To: CCL Subject: CCL:G: ccsd (t): Excessive mixing of frozen core and valence orbitals Message-Id: <-52483-161108050229-28636-6pVkFiyqSctN0jxKtsZsGA]_[server.ccl.net> X-Original-From: Mariusz Radon Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 8 Nov 2016 11:02:20 +0100 Mime-Version: 1.0 (Mac OS X Mail 9.3 \(3124\)) Sent to CCL by: Mariusz Radon [mariusz.radon]|[gmail.com] Dear Valentin: > From my experience, strong core-valence mixing may be, indeed, observed for second-row transition metals (here you have Zr). Recently, I have observed a strong mixing between 4d (valence) and 4p (outer-core) orbitals of Mo in CASSCF calculations (see: PCCP 2015, 17, 14890-14902; DOI: 10.1039/c4cp04863f). This may be related to your problem of excessive core-valence mixing, preventing Gaussian from starting CCSD. The occurrence of strong mixing between core and valence orbitals suggests that you have to correlate also the outer-core electrons (for Zr: 4p and 4s probably too) by modifying the default frozen core settings in CCSD(T); see “Frozen Core Options” in the manual. Including the problematic outer core orbitals in one group with the valence orbitals should mitigate your problem. Moreover, correlating the outer core orbitals of TMs is generally recommended for obtaining accurate results. If you decide to correlate also the 4p and 4s electrons of Zr, I would recommend to use a basis set designed for correlating these outer-core electrons. Your current basis set (def2-TZVP) is not suitable for doing that; you should try something from the ANO or cc-pwCVnZ family. Remember that for second-row TMs relativistic effects become quite important. Hence, for Zr atom, I would recommend to use either the Douglas-Kroll-recontracted basis (cc-pwCVTZ-DK) or the one with relativistic pseudopotential (cc-pwCVTZ-PP). Best wishes, Mariusz -- Mariusz Radon, Ph.D. Faculty of Chemistry Jagiellonian University, Krakow ul. Ingardena 3, 30-060 Krakow, Poland E-mail: mradon++chemia.uj.edu.pl or mariusz.radon++uj.edu.pl http://www.chemia.uj.edu.pl/~mradon > On 07 Nov 2016, at 21:36, Valentin Vassilev-Galindo vvassilevgalindo,,gmail.com wrote: > > > Sent to CCL by: "Valentin Vassilev-Galindo" [vvassilevgalindo(a)gmail.com] > I did a coupled cluster calculation and I found the error shown below. > Could you give me some suggestion? Thank you! > > Input file: > > % MEM=28GB > # ccsd(t) Def2TZVP SCF=(MAXCYCLES=3000) > > ### COMMENT ### > > 0 1 > F 2.026723000 -1.795391000 -0.062792000 > Zr 1.082243000 -0.123016000 -0.206225000 > F 1.282418000 1.817002000 0.513824000 > C -0.701823000 -0.128018000 0.765581000 > Al -0.596452000 1.853945000 1.068611000 > Al -1.552563000 1.331878000 -1.320150000 > Al -1.383337000 -1.123291000 -1.197280000 > Al -1.764653000 -1.639899000 1.417760000 > > > Last lines of output file: > > Defaulting to unpruned grid for atomic number 40. > Defaulting to unpruned grid for atomic number 40. > Defaulting to unpruned grid for atomic number 40. > Defaulting to unpruned grid for atomic number 40. > Largest valence mixing into a core orbital is 4.51D-01 > Largest core mixing into a valence orbital is 4.84D-01 > Excessive mixing of frozen core and valence orbitals. > Error termination via Lnk1e in /storage/software/intel/g09/l801.exe at Mon Nov 7 11:44:53 2016. > Job cpu time: 0 days 0 hours 2 minutes 27.9 seconds. > File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 > > > With best regards, > > Valentin Vassilev-Galindo> > From owner-chemistry@ccl.net Tue Nov 8 10:57:01 2016 From: "Mohamed med mohamed.maatallah#,#ced.uca.ac.ma" To: CCL Subject: CCL: G2MP2 calculation Message-Id: <-52484-161108103923-4798-3cymANgvCou53RuWIYTapQ_+_server.ccl.net> X-Original-From: "Mohamed med" Date: Tue, 8 Nov 2016 10:39:20 -0500 Sent to CCL by: "Mohamed med" [mohamed.maatallah^ced.uca.ac.ma] I did a G2MP2 calculation and I found the error: error termination in ntrerr: NtrErr called from FIONCnC Could you give me some suggestion? Thank you! With best regard. From owner-chemistry@ccl.net Tue Nov 8 12:05:00 2016 From: "Franck Chevalier f.chevalier..acellera.com" To: CCL Subject: CCL: Follow our Third HTMD workshop Live! Message-Id: <-52485-161108120107-3450-A43uUxcmGxbtseM5yHeKIg:-:server.ccl.net> X-Original-From: "Franck Chevalier" Date: Tue, 8 Nov 2016 12:01:05 -0500 Sent to CCL by: "Franck Chevalier" [f.chevalier.:.acellera.com] Follow our Third HTMD workshop Live! Our Third HTMD workshop will start on Thursday, November 10th. We offer the possibility to follow the HTMD sessions live. Choose the sessions you are interested in and register at: http://workshop.htmd.org/webinar/ Thank you for your interest. Best regards, The Acellera team