From owner-nwchem-users@emsl.pnl.gov Sat Nov 1 11:34:32 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id mA1IYVae000917 for ; Sat, 1 Nov 2008 11:34:32 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id mA1IYV6T000916 for nwchem-users-outgoing-0915; Sat, 1 Nov 2008 11:34:31 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.33,527,1220252400"; d="scan'208";a="85557016" In-Reply-To: <96f4bb620810312009h2f1b68d5oed65a04d0153b0da@mail.gmail.com> References: <55550.60203.qm@web54405.mail.yahoo.com> <619612.35766.qm@web54405.mail.yahoo.com> <96f4bb620810312009h2f1b68d5oed65a04d0153b0da@mail.gmail.com> Mime-Version: 1.0 (Apple Message framework v753.1) Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed Message-Id: Cc: jasius_1@yahoo.com, Jeff Hammond Content-Transfer-Encoding: quoted-printable From: Donald Camaioni Subject: Re: [NWCHEM] damping, unrestricted and dplot Date: Sat, 1 Nov 2008 11:34:31 -0700 To: nwchem-users@emsl.pnl.gov X-Mailer: Apple Mail (2.753.1) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk For open shell unrestricted systems it is not so easy to recognize =20 the SOMO from default output. Changing the print control option to =20 print =93alpha partner info=94 in the SCF or DFT block is helpful in = this =20 case. On Oct 31, 2008, at 8:09 PM, Jeff Hammond wrote: > Regarding (1): Does the switch cause it not to converge? I haven't > read the source code, but perhaps if the the residual is small, > damping is turned off. The point of damping to keep the iterations > from going haywire, so it the residual is small, the motivation of > damping is gone. > > Answer to (2): NWChem does not do ROKS so UB3LYP is the only option > for S>0. For S=3D0, set "odft" in the DFT input block (User Manual > 11.13). > > Partial answer to (3): there is one occupied spin-orbital for each > electron. If there are N electrons, the the N-th spin-orbital is the > HOMO and the (N+1)-th spin-orbital is the LUMO. You should be able to > figure it out from here, right? > > Jeff > > On Fri, Oct 31, 2008 at 9:00 PM, Jonas Baltrusaitis =20 > wrote: >> Hi, >> >> I have three questions: >> >> 1. I enabled damping with convergence damp 70. After two scf =20 >> iterations it switched back to 0.1. Is there a way to have fixed =20 >> for all iterations? >> 2. how do I specify for ub3lyp? in scf it's easy, just use uhf. =20 >> What about dft? Would specifying multiplicity do the job? >> 3. How to dplot in cube frontier orbitals if one doesn't know =20 >> which orbitals will be HOMO and which LUMO: complicated molecule =20 >> with no SP calculation to calculate the number of orbitals (too =20 >> tedious)? Could anybody fill it in? >> >> dplot >> TITLE frontier >> vectors frontier.movecs >> LimitXYZ >> -3.0 3.0 10 >> -3.0 3.0 10 >> -3.0 3.0 10 >> spin total >> gaussian >> output frontier.cube >> orbitals view; 1; ??? >> end >> >> >> >> > > > > --=20 > Jeff Hammond > The University of Chicago > http://home.uchicago.edu/~jhammond/