From owner-nwchem-users@emsl.pnl.gov Mon Jan 21 07:12:16 2008 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m0LFCFLA025389 for ; Mon, 21 Jan 2008 07:12:16 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m0LFCFeQ025388 for nwchem-users-outgoing-0915; Mon, 21 Jan 2008 07:12:15 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 5.2 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAANNElEdA6aa1mGdsb2JhbACQGgEBAQEBBgQECQoYgRSUDYUV X-IronPort-AV: E=Sophos;i="4.25,227,1199692800"; d="scan'208";a="42242056" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=gamma; h=domainkey-signature:received:received:message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; bh=B+kEKQykA0uGSGIwAenM3gO8GJyRsG03GyTGpuHbppU=; b=j7H+j45EJnlyWz359F+5Upg0cHZRE8gtB3n0Z/X8BMDT6sueSOaH/T2XbaWtSwM2UzXhqdFr414h7Nvbd2q+ZDzmQA74kV8hrdU9qzgeg0M1IZFFrooB6iKPCMemLp6ZPvAfb7iCZTCpZye6WMTMl9ZEG6yCxPYMU0w/Th/Wd/M= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=message-id:date:from:to:subject:in-reply-to:mime-version:content-type:content-transfer-encoding:content-disposition:references; b=Dr/5CHSoSNqL7qLW8MBbVQMxw8bahzXBT6hw+4HZB5G0UOMTBF0O44U74NQxtF6gZRyEPwsAP4tlsQxzT/84sMSVI8BV/dUPPlp+YCgzcps0dPZZU5PEwuFkqQ6Q+zna5Qzzt4TT7i0V29pjcZ9gTvlMGk8bplx+lehfkrA4bvs= Message-ID: <96f4bb620801210712k42ee0acx2ac2f2adf8be2ad5@mail.gmail.com> Date: Mon, 21 Jan 2008 09:12:12 -0600 From: "Jeff Hammond" To: "NWChem Users" Subject: [NWCHEM] question about single point energy calculation In-Reply-To: <96f4bb620801210711w6a88362ap38117d1f9aac3010@mail.gmail.com> MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline References: <96f4bb620801210711w6a88362ap38117d1f9aac3010@mail.gmail.com> Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Multiplicity for SCF: User Manual 10.1 Multiplicity for DFT: User Manual 11.13 Multiplicity for MCSCF: User Manual 17.3 Multiplicity for TD-DFT: User Manual 14.4.4 & 14.4.5 As for deleting scratch files, you might try to set the working directories (User Manual 5.2) to /tmp or somewhere the files won't bother you, if that is the issue here. There is a reason those files are persistent and I can't find a keyword to have them automatically deleted. The other option is the use the NWChem interface to BASH (User Manual 5.10.3) where you can give the command to delete these files. I haven't used this feature before and you ought to be very careful when specifying files for deletion. I remember that NWChem's DFT module can only use an unrestricted reference, that is ROKS-DFT is not available yet. Someone else may correct me if this has changed recently. M05 and M06 operate the same as any XC functional, except that currently second-derivatives are not available and so you can only get frequencies using numerical derivatives and TD-DFT cannot be performed. Jeff On Jan 21, 2008 2:55 AM, immanuel feng wrote: > Dear everyone; > I have some questions about single point calculation with NWCHEM: > First, how to specify the spin multiplicity of radicals if I want to > calculate the energy of radicals. Second, which keyword should be used to > let the scratch files(.movecs, .b, .c, .zmat...) be automatically deleted > when the calculation is finished. Third, it is said in the manual that the > default procedule is restricted open shell when use hf and unrestricted when > use uhf; is it the same with DFT methods? especially those such as m05 and > m06? Thank you so much! > > wish you all the best, > > > yesu -- Jeff Hammond The University of Chicago -- Jeff Hammond The University of Chicago