From chemistry-request@ccl.net Mon Apr 15 11:03:03 1991 Date: Mon, 15 Apr 91 16:06:37 MEZ From: Peter Deak Subject: Quantum Chemistry of Solids To: chemistry-list Status: RO I am involved in the calculation of the properties of defects and impurities in silicon crystals. Before starting this project I have examined the performance of various semi-empirical methods (CNDO,INDO,MINDO,MNDO,AM1) for the perfect Si lattice, and found MINDO/3 the best. I have achieved some nice results with it since then on H and O defect complexes but now I am stuck because I lack the bonding parameters between Si and other impurities, notably B, Al, N, and P. Is anyone aware of such parameters ? Another problem: our next project is going to be the calculation of defect pro- perties in metal-oxides (partially ionic). I know about two codes doing that: HADES and ICECAP. I need answers to the following questions: 1. Are there other alternatives ? 2. Which are the pros and contras for each of them ? 3. Can they run on a RISK 6000 workstation (in reasonable time) ? 4. How (and for how much) can one get hold of them ? 5. Does anyone know the e-mail address of Barry Kunz ? Thank you all for any information. Peter Deak Humboldt-fellow at MPI Stuttgart DEAK@DS0MPI11 From chemistry-request@ccl.net Mon Apr 15 12:34:46 1991 Date: Mon, 15 Apr 91 11:56:01 EDT From: Mike Peterson / Monstergauss To: chemistry@ccl.net Subject: More on "new" MOPAC 6.0 Status: R One more problem I have found with the "new" MOPAC 6.0: 5) The "keys.dat" validation suite input fails on the last step, where 'COMPFG' attempts to rewind unit 2 (which is not open at that point). Searching the source code reveals that unit 2 is opened and closed in the main program which is fine, but 'rotate.f' opens and writes to unit 2, and 'compfg.f' and 'dcart.f' rewind unit 2, but I can't find anywhere that reads the stuff written out in 'rotate.f'. The test input that fails is; POLAR DEBUG ANALYT GNORM=0.02 T=30M LINMIN EXTERNAL=PARAS.DAT PM3 & graph search dep External param's turn PM3 into AM1 HEAT: -31.4977 XX 0.000000 0 0.000000 0 0.000000 0 0 0 0 H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0011 C 1.106118 1 180.000000 0 180.000000 0 2 1 0 0.2923 H 1.106135 1 112.894927 1 180.000000 0 3 2 1 -0.0011 O 1.216395 1 123.560741 1 180.000000 0 3 2 4 -0.2901 XX 2.166435 0 150.770198 0 0.000000 0 3 2 4 0 0.000000 0 0.000000 0 0.000000 0 0 0 0 and the file 'PARAS.DAT' contains: USS H -11.396427 ZS H 1.188078 BETAS H -6.173787 ALP H 2.882324 FN11 H 0.122796 FN12 H 0.005090 FN13 H -0.018336 FN21 H 5.000000 FN22 H 5.000000 FN23 H 2.000000 FN31 H 1.2 FN32 H 1.8 FN33 H 2.1 USS C -52.028658 UPP C -39.614239 ZS C 1.808665 ZP C 1.685116 BETAS C -15.715783 BETAP C -7.719283 ALP C 2.648274 FN11 C 0.011355 FN12 C 0.045924 FN13 C -0.020061 FN14 C -0.001260 FN21 C 5. FN22 C 5. FN23 C 5. FN24 C 5. FN31 C 1.6 FN32 C 1.85 FN33 C 2.05 FN34 C 2.65 USS O -97.83 UPP O -78.262380 ZS O 3.108032 ZP O 2.524039 BETAS O -29.272773 BETAP O -29.272773 ALP O 4.455371 FN11 O 0.280962 FN12 O 0.081430 FN21 O 5. FN22 O 7. FN31 O 0.847918 FN32 O 1.445071 GSS H 12.848 GSS C 12.230 GSP C 11.470 GPP C 11.080 GP2 C 9.840 HSP C 2.430 GSS O 15.420 GSP O 14.480 GPP O 14.520 GP2 O 12.980 HSP O 3.940 I have commented out the 'REWIND 2' statement in 'compfg.f' - this allows the job to run to completion, but the final Heat of Formation is now -31.49514 (supposed to be -31.49771), and all subsequent results are "off" but "close", with the deviation getting larger as the higher polarizability moments are computed. This test case also fails on the "original" MOPAC 6.0 - it never even reads the external parameter file. ADDENDUM) The other validation case (the IRC/DRC job, works properly in the original MOPAC 6.0). Mike. -- Mike Peterson, U/Toronto Department of Chemistry E-mail: mgauss@alchemy.chem.utoronto.ca Tel: (416) 978-7094 Fax: (416) 978-8775 From jkl@ccl.net Mon Apr 15 15:13:11 1991 Date: Mon, 15 Apr 91 14:19:00 -0400 From: jkl@ccl.net Subject: MINTEQA2/PRODEFA2 To: chemistry@ccl.net Status: R I forward this message to chemistry@ccl.net where it should be sent: >From: Will Shulman DSN 584-2380 >To: chemistry-request%ccl.net@BRL.MIL >Subject: MINTEQA2/PRODEFA2 > Does anyone have subject program in a form to use on an IBM-PC with a > MS-DOS Ver 3.21. The disks sent out by EPA only works on an MS-DOS Ver. > 3.3+. reply directly to: wxshulma@crdec2.apgea.army.mil