From owner-nwchem-users@emsl.pnl.gov Mon Mar 13 10:05:39 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id k2DI5d07001342 for ; Mon, 13 Mar 2006 10:05:39 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k2DI5dVg001341 for nwchem-users-outgoing-0915; Mon, 13 Mar 2006 10:05:39 -0800 (PST) Date: Mon, 13 Mar 2006 10:04:12 -0800 From: "Bylaska, Eric J" Subject: [NWCHEM] RE: set_vib_temperature To: Yasuo Dobashi Cc: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=us-ascii Thread-Topic: set_vib_temperature Thread-Index: AcZEqotkzaDNN42sQmqLTiVR0h61eACHSyjg Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 13 Mar 2006 18:05:32.0074 (UTC) FILETIME=[B7FB48A0:01C646C8] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k2DI5b07001338 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Yasuo, Sorry for the confusion. The runtime database set command defines the type of list by the first element in the list, hence the input I gave you is trying to make a list of integers rather than floating point numbers. Try set vib:temperature 200.0 298.15 300.0 400.0 instead of set vib:temperature 200 298.15 300 400 Hope that helps Eric Bylaska -----Original Message----- From: Yasuo Dobashi [mailto:ydobashi@ps.toyaku.ac.jp] Sent: Friday, March 10, 2006 5:27 PM To: Bylaska, Eric J Subject: set_vib_temperature Dear Eric, According to your instruction posted to Nwchem mailing list (2005/07), I have tried to perform the calculation with various temperatures. However, it seems that the directive that you suggested does not work correctly. For example, "set vib:temperature 200 298.15 300 400" gave the following error: ------------------------------------------------------------------------ input_set: failed reading integer list 0 ------------------------------------------------------------------------ input error at line 5: illegal character when reading integer range set vib:temperature 200 298.15 300 400 ...................................................*.......... ------------------------------------------------------------------------ current input line : 5: set vib:temperature 200 298.15 300 400 ------------------------------------------------------------------------ ------------------------------------------------------------------------ There is an error in the input file ------------------------------------------------------------------------ When "set vib:temperature 200 298 300 400" was applied, calculations proceeded without errors, but all temperatures were set to 0K as shown below. Temperature = 0.00K Zero-Point correction to Energy = 34.708 kcal/mol ( 0.055311 au) Thermal correction to Energy = 34.708 kcal/mol ( 0.055311 au) Thermal correction to Enthalpy = 34.708 kcal/mol ( 0.055311 au) Total Entropy = -inf cal/mol-K - Translational = -inf cal/mol-K (mol. weight = 32.0262) - Rotational = -inf cal/mol-K (symmetry # = 1) - Vibrational = 0.000 cal/mol-K Cv (constant volume heat capacity) = 5.959 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 0.000 cal/mol-K << snip >> Temperature = 0.00K Zero-Point correction to Energy = 34.708 kcal/mol ( 0.055311 au) Thermal correction to Energy = 34.708 kcal/mol ( 0.055311 au) Thermal correction to Enthalpy = 34.708 kcal/mol ( 0.055311 au) Total Entropy = -inf cal/mol-K - Translational = -inf cal/mol-K (mol. weight = 32.0262) - Rotational = -inf cal/mol-K (symmetry # = 1) - Vibrational = 0.000 cal/mol-K Cv (constant volume heat capacity) = 5.959 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 0.000 cal/mol-K The above results were obtained using the binary distribution of Nwchem 4.7 for Mac OSX . The below is an input for the calculation. start meoh_631Gd title meoh_631Gd memory 500 mb echo geometry units angstroms print xyz C 0.02020 0.00622 0.00285 O 1.04847 0.93471 -0.19551 H -0.69135 0.14175 -0.79965 H 0.38353 -1.01820 -0.03008 H -0.49444 0.16306 0.94788 H 1.69215 0.84368 0.49214 end basis "ao basis" cartesian print H library 6-31G* O library 6-31G* N library 6-31G* C library 6-31G* end scf RHF direct nopen 0 thresh 1e-07 end driver tight maxiter 200 end set vib:temperature 200 298 300 400 task scf optimize task scf freq Your help would be greatly appreciated. Thanks in advance, Yasuo Dobashi