From owner-chemistry@ccl.net Fri Nov 27 03:52:00 2009 From: "Dan Major majort*mail.biu.ac.il" To: CCL Subject: CCL: Fukui and hardness functions Message-Id: <-40797-091127032356-10163-i/zFGsH0VoQlUseq2EigBg++server.ccl.net> X-Original-From: "Dan Major" Date: Fri, 27 Nov 2009 03:23:50 -0500 Sent to CCL by: "Dan Major" [majort|*|mail.biu.ac.il] Is anyone aware of programs which compute the Fukui function and hardness (including seperation into kinetic, Coulomb, exchange, and correlation terms) from the electron density? Thanks, Dan From owner-chemistry@ccl.net Fri Nov 27 04:32:01 2009 From: "Jun Zhu jun.zhu^biorg.uu.se" To: CCL Subject: CCL:G: How to generate the band structure from Gaussian PBC calculations Message-Id: <-40798-091126182629-24847-wIt+MJArtDZOy/rZCx+OLA~!~server.ccl.net> X-Original-From: "Jun Zhu" Content-Type: multipart/alternative; boundary="=====003_Dragon371052022874_=====" Date: Thu, 26 Nov 2009 23:48:30 +0100 Mime-Version: 1.0 Sent to CCL by: "Jun Zhu" [jun.zhu ~~ biorg.uu.se] This is a multi-part message in MIME format. --=====003_Dragon371052022874_===== Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Hello CCLers, Recently I did some PBC calculations on Gaussian 09. I checked the gaussian website and failed to find the procedure to generate the band structure from PBC calculations for one or two dimensional materials. Is is possible to do it? If yes, how? Any suggestion will be highly appreciated. Best wishes, Jun --=====003_Dragon371052022874_===== Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: 7bit

Hello CCLers,

Recently I did some PBC calculations on Gaussian 09. I checked the gaussian website and failed to find the procedure to generate the band structure from PBC calculations for one or two dimensional materials. Is is possible to do it? If yes, how?

Any suggestion will be highly appreciated.

Best wishes,

Jun

--=====003_Dragon371052022874_=====-- From owner-chemistry@ccl.net Fri Nov 27 06:17:02 2009 From: "Bjoern Baumeier baumeier()mpip-mainz.mpg.de" To: CCL Subject: CCL:G: Gaussian03 TZVP/B3LYP and ghost atoms Message-Id: <-40799-091127033712-11985-0+JoP4+mMH46tBI8hzVvvw###server.ccl.net> X-Original-From: Bjoern Baumeier Content-Type: multipart/mixed; boundary="------------080709010407070005000305" Date: Fri, 27 Nov 2009 09:07:34 +0100 MIME-Version: 1.0 Sent to CCL by: Bjoern Baumeier [baumeier#mpip-mainz.mpg.de] This is a multi-part message in MIME format. --------------080709010407070005000305 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi all, I have a problem with Gaussian03. For geometry consisting of two molecules, I have to run calculations for each individual molecule using a "counterpoise" basis set, i.e. putting ghost atoms at the positions of the second molecule. If I perform these calculations using the 6-311++G** basis set, everything works fine. When I switch to TZVP (or TZV), the calculations never converge. In fact, the energy drops after two or three cycles from the typical single molecule value (~1670 a.u.) to around the double. Has anyone ever observed something similar? Cheers, Bjoern --------------080709010407070005000305 Content-Type: text/x-vcard; charset=utf-8; name="baumeier.vcf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="baumeier.vcf" begin:vcard fn:Bjoern Baumeier n:Baumeier;Bjoern org:Max-Planck-Institute for Polymer Research adr:;;Ackermannweg 10;Mainz;;55128;Germany email;internet:baumeier__mpip-mainz.mpg.de tel;work:+49 6131 379 201 x-mozilla-html:FALSE version:2.1 end:vcard --------------080709010407070005000305-- From owner-chemistry@ccl.net Fri Nov 27 10:23:01 2009 From: "Bosko Buha bskbuha59**gmail.com" To: CCL Subject: CCL: Monte Carlo NVT Message-Id: <-40800-091127102053-11043-GNMRUcyRUaIRAk0WnAy9kw:-:server.ccl.net> X-Original-From: "Bosko Buha" Date: Fri, 27 Nov 2009 10:20:49 -0500 Sent to CCL by: "Bosko Buha" [bskbuha59 ~ gmail.com] Hi, everyone! We are trying to run some Monte Carlo simulations with the Constant NVT for Lennard-Jones atoms from the Allen & Tildesley (f.11), but it keeps teeling us there is an overlap in initial configuration and it does not matter what kind of input file we make. Can You please help us. We thatnk You for all Your help. Best regards, Bosko. Here is what the program reports: 1 **** PROGRAM MCLJ **** CONSTANT-NVT MONTE CARLO PROGRAM FOR LENNARD JONES ATOMS ENTER THE RUN TITLE Let it go ENTER NUMBER OF CYCLES 1000 ENTER NUMBER OF STEPS BETWEEN OUTPUT LINES 1 ENTER NUMBER OF STEPS BETWEEN DATA SAVES 1 ENTER INTERVAL FOR UPDATE OF MAX. DISPL. 1 ENTER THE CONFIGURATION FILE NAME pu.dat ENTER THE FOLLOWING IN LENNARD-JONES UNITS ENTER THE DENSITY 1.0 ENTER THE TEMPERATURE 1.0 ENTER THE POTENTIAL CUTOFF DISTANCE 0.5 Let it go NUMBER OF ATOMS 108 NUMBER OF CYCLES 1000 OUTPUT FREQUENCY 1 SAVE FREQUENCY 1 RATIO UPDATE FREQUENCY 1 CONFIGURATION FILE NAME pu.dat TEMPERATURE 1.0000 DENSITY 1.0000 POTENTIAL CUTOFF 0.5000 SIGMA/BOX = 0.2100 RMIN/BOX = 0.1470 RCUT/BOX = 0.1050 LRC FOR = ********** LRC FOR = ********** STOP OVERLAP IN INITIAL CONFIGURATION and here is one of the input files: 108 0.266348816, 0.3456666, 0.044325533 4.94661009, 5.08734299, 0.0732522681 4.40224121, 0.346682665, 1.25515074 4.96908287, 0.367248754, 2.07448754 5.00031849, 0.102439636, 3.25523429 0.417375288, 5.15353871, 4.32263404 5.21116298, 0.893408226, 0.237677001 0.263776692, 0.944507322, 1.32973397 4.41285574, 1.26752462, 1.86788385 0.26579862, 1.03737472, 3.30527761 4.73455718, 1.47710495, 4.11236579 4.61050236, 1.73184565, 0.222040966 4.90877026, 2.71698559, 0.853029797 5.14559485, 1.65140109, 2.44529436 4.32617139, 2.14977457, 3.14881622 0.207744801, 2.3922357, 3.89578606 5.06952515, 3.18513152, 4.92271626 4.46029612, 3.73296045, 0.884342426 4.96740081, 3.24434554, 1.62214193 4.85081424, 3.25023008, 2.88689334 0.253160501, 3.46914386, 3.82815503 5.16870019, 4.19474703, 0.157690673 0.057136922, 4.33618259, 1.48710856 0.0854475388, 4.66349832, 2.43856801 4.55653952, 4.25443039, 3.28816427 4.44948388, 4.08280025, 4.37062153 0.890862624, 0.272185728, 0.0876179591 0.772500369, 5.20197856, 0.991913453 1.46960064, 0.31060506, 2.07383196 0.627253172, 4.81973436, 3.2453642 1.40604496, 0.0885621761, 4.32697799 0.887361898, 1.21923666, 0.365141799 1.41407277, 1.21946508, 1.60416381 0.745907021, 0.807845721, 2.42071745 1.43607128, 0.726188412, 3.32138949 0.642094868, 1.01820134, 4.22589101 0.427485727, 1.88455907, 4.79410197 0.41154092, 1.9690638, 1.04052451 1.09817798, 2.35376388, 1.85442357 0.813739321, 1.89042874, 3.13176207 1.37314858, 2.02338715, 4.09197933 1.50268382, 3.39928805, 5.18874908 0.66640586, 3.05130548, 0.865291112 0.852475246, 3.37507906, 1.85981475 0.866536968, 2.91225433, 3.16869068 0.977367089, 3.09215014, 4.28563622 0.942173319, 4.58209315, 4.96458451 1.25000595, 4.14482566, 0.657315063 1.17213028, 4.58980931, 1.91567218 1.3108493, 3.90539693, 2.6759433 1.19255524, 4.21330695, 3.9757063 2.38269151, 0.318230279, 5.00364349 1.73068214, 5.06582967, 0.580956229 2.17620255, 4.87499898, 1.83965603 1.85821158, 4.97844521, 3.36234388 2.68155156, 5.15307644, 3.71716868 1.72274643, 1.39255769, 4.79941603 2.32891167, 0.921026264, 0.878690214 2.37001081, 0.80468853, 2.02529711 2.43691181, 1.02966882, 3.0887392 2.47345096, 0.965983228, 4.18476002 1.99324951, 1.97806163, 0.35236752 2.19446197, 2.06207505, 1.31377391 1.94287046, 1.97154018, 2.36416996 2.21732951, 1.87981896, 3.54244188 2.44789684, 1.98028665, 4.5775413 2.48936184, 3.04446232, 0.088026883 1.74687153, 3.03975295, 1.02729893 2.63166055, 2.87618032, 2.17557913 1.81680016, 3.21645982, 3.30193186 2.26294312, 3.53433689, 4.34137594 2.37345892, 4.24106672, 0.037197524 2.4808655, 4.02790529, 1.1419194 1.81348172, 3.76460102, 1.79482114 2.21652313, 4.18998544, 2.75211339 2.12078717, 4.56318337, 4.29092653 3.94341547, 5.14943545, 4.81854705 3.04024487, 0.10174734, 0.688919097 3.08926018, 0.0396806474, 1.64615551 2.8105039, 0.0149403192, 2.64718032 3.5562543, 4.98100894, 3.86506718 2.97356665, 1.26628476, 0.0533246714 3.19647141, 0.971135843, 1.1999289 3.62146151, 0.687955263, 2.08807391 3.44004585, 1.06557178, 3.11609889 3.63535781, 0.991275806, 4.49092485 3.23258158, 2.32727023, 0.215737682 3.84401465, 1.683362, 1.03961953 2.88815054, 1.59899487, 2.0579523 3.29407892, 2.17710832, 2.92498846 3.26174289, 1.82798792, 3.9646131 4.04259566, 3.00204325, 5.22197373 3.24561774, 2.73015996, 1.21202963 3.43279548, 3.2720847, 2.53195339 3.29868214, 3.16684728, 3.64442684 3.1798742, 2.91346502, 4.55794068 3.50063175, 4.13775329, 4.68147919 3.492279, 3.85066203, 0.503358253 3.63306912, 4.39301654, 1.44930977 3.34468162, 4.31774188, 2.6216044 2.92371653, 4.06510034, 3.80147502 0.54356667, 0.33543224, 0.12354345 0.23446556, 0.66541234, 3.76463645 1.87988788, 0.76546665, 0.36345453 2.46060054, 3.23455656, 0.34353424 0.52314434, 0.65676342, 0.76555223 0.31232144, 1.35345534, 0.23234544 0.55664454, 0.67745556, 0.56655555 From owner-chemistry@ccl.net Fri Nov 27 15:00:01 2009 From: "Sam Cole scole(_)easystreet.net" To: CCL Subject: CCL: CAChe upgrade to MOPAC2009 Message-Id: <-40801-091127134158-29850-KIOz1CjwtzHKBtg7Z07rEw#,#server.ccl.net> X-Original-From: Sam Cole Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Fri, 27 Nov 2009 09:55:34 -0800 Mime-Version: 1.0 Sent to CCL by: Sam Cole [scole.:.easystreet.net] Does anyone know if the new MOPAC2009 works with Scigress, Fujitsu's latest incarnation of CAChe? Thank you, S. Cole