From stumpe@spint.compuserve.com Wed Mar 10 20:51:25 1993 Date: 11 Mar 93 01:51:25 EST From: To: Subject: Re: Software wanted Message-Id: To: >Internet:chemistry-request@ccl.net From: Stumpe@spint.compuserve.com Subj: Re:Software-wanted Dear Dr. Szczepankiewicz, There is a software MOBY that perhaps does what you expect. I attach a brief desciption. For more information send me a message. Rainer Stumpe MOBY is a molecular modelling program for IBM-PC-compatible personal computers. MOBY offers an extensive range of modelling functions: - Display of up to 2000 centers, - Fast 3D graphics, - Independent manipulation of freely-definable fragments, - Structure comparison, - Property comparison, - Force field calculations on up to 150 centers interacting with up to 2000 other centers, - Geometry optimization, - Conformational analysis, - Molecular dynamics simulation, - Extensive tools for the energy analysis of structures, - Quantum chemical calculations based on the semi-empirical MNDO and AM1 methods, - Display of: - IR spectra and normal coordinates, - UV/Visible spectra, - Molecular orbitals, - Isopotential surfaces for electrostatic potentials, - Freely-definable format for reading non-MOBY geometry data, - Library of important structures and their geometries, - Construction and maintenance of an individual structure library, - On-line help, - PROTOCOL mode for recording a program session, - DEMO mode for re-running a previously recorded program session. This latest version, MOBY 1.5, is for IBM-PC-compatible personal computers with the following minimum specifications: - 640 kb Random Access Memory (530 kb free), - 80x87 arithmetic co-processor, - graphics adapter: Hercules, EGA, or VGA (1024x768 maximum), - a mouse and - a hard disk are strongly recommended. running under MS-DOS version 2.0 or later. Since MOBY requires 530 kB of random access memory to be free, MS-DOS Version 4.0 is not a good choice; MS-DOS 5.0 is strongly preferred. From OLIVER@psipsy.uct.ac.za Thu Mar 11 06:02:40 1993 Message-Id: To: chemistry@ccl.net From: "Oliver Hill" Date: 11 Mar 93 12:16:05 SAST-2 Subject: Problem with MO calculations Dear All I would much appreciate help with a problem I have. I have been working with the Extended Huckel and Fenske-Hall MO methods to model Transition Metal complexes (is anyone else doing this ?). I obtain two dimensional plots using a program called MOPLOT (from QCPE). The plots produced using the Extended Huckel method look fine, however the plots from the Fenske-Hall calculations show some strange features. It seems there is asymmetry in some basis orbitals and movement of the nodes away from the atoms. To illustrate the point I shall give an example of a calculation on ethylene, and show a part of the LUMO. The basis set used consists of a sum of Slater type orbitals : 1 WAVE FUNCTION PLOT FOR C( 2) H( 4) THE FOLLOWING ELECTRON DENSITY MAPS ARE FROM A BASIS OF SLATER-TYPE ORBITALS BASIS ORBITALS ATOM FUNCTION INDEX COEFFICIENT EXPONENT N C 1S 1 1.00000000 5.535000 1 2S 2 -.24024320 5.535000 1 1.02845359 1.636000 2 2P 3 0.45564070 2.308000 2 0.63243592 1.043000 2 H 1S 4 1.00000000 1.200000 1 The MO coefficients calculated by the Fenske-Hall program for the LUMO are: 1-( ) 1 C 2 S 0.00000 1 C 2 PX 0.00000 1 C 2 PY 0.86946 1 C 2 PZ 0.00000 2 C 2 S 0.00000 2 C 2 PX 0.00000 2 C 2 PY -0.86946 2 C 2 PZ 0.00000 3 H 1 S 0.00000 4 H 1 S 0.00000 5 H 1 S 0.00000 6 H 1 S 0.00000 (This is just an antibonding pi bond, with the expected symmetry) A 2D plot cutting through one of the carbon atoms and perpendicular to the C=C bond should show a contributing p-orbital nicely. The "letter coded" plot obtained, however (see below) looks somewhat different from what I expected : Notice how the lower lobe of the p-orbital "pushes through" the node in the plane of the C atom and extends quite a way inside the the p-orbital lobe of opposite sign (this is represented by the "A"'s and "B"'s in the plot). We first noticed this sort of thing in a symmetrical metal complex where an orbital plot produced a picture with no symmetry. We then decided to look at something simple... Please could someone tell me what is going on here ? Has anyone seen this type of thing before ? Is this plot a consequence of the basis set, roundoff error, SCF or what?? Is there something else I've missed ? THE AB LINE REPRESENTS THE VALUE 0.500E+00 THE NO THE VALUE-0.244E-03 THE BC LINE REPRESENTS THE VALUE 0.250E+00 THE OP THE VALUE-0.488E-03 THE CD LINE REPRESENTS THE VALUE 0.125E+00 THE PQ THE VALUE-0.977E-03 THE DE LINE REPRESENTS THE VALUE 0.625E-01 THE QR THE VALUE-0.195E-02 THE EF LINE REPRESENTS THE VALUE 0.313E-01 THE RS THE VALUE-0.391E-02 THE FG LINE REPRESENTS THE VALUE 0.156E-01 THE ST THE VALUE-0.781E-02 THE GH LINE REPRESENTS THE VALUE 0.781E-02 THE TU THE VALUE-0.156E-01 THE HI LINE REPRESENTS THE VALUE 0.391E-02 THE UV THE VALUE-0.313E-01 THE IJ LINE REPRESENTS THE VALUE 0.195E-02 THE VW THE VALUE-0.625E-01 THE JK LINE REPRESENTS THE VALUE 0.977E-03 THE WX THE VALUE-0.125E+00 THE KL LINE REPRESENTS THE VALUE 0.488E-03 THE XY THE VALUE-0.250E+00 THE LM LINE REPRESENTS THE VALUE 0.244E-03 THE YZ THE VALUE-0.500E+00 THE MN LINE REPRESENTS THE VALUE 0.000E+00 1PLOT NUMBER 1 PLOT STORED ON FILE 80 SSSTTTTTTUUUUUUUVVVVVVVWWWWWWWWWWWWWWWWWWWWWWWWWVVVVVVVUUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUUVVVVVVVWWWWWWWWWWWWWWWWWWWWWWWWWVVVVVVVUUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUUVVVVVVWWWWWWWWWWWWWWWWWWWWWWWWWWWVVVVVVUUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVVWWWWWWWWWWXXXXXXXWWWWWWWWWWVVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVVWWWWWWWWWXXXXXXXXXWWWWWWWWWVVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVWWWWWWWWWXXXXXXXXXXXWWWWWWWWWVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVWWWWWWWWXXXXXXXXXXXXXWWWWWWWWVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVWWWWWWWXXXXXXXXXXXXXXXWWWWWWWVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVWWWWWWWXXXXXXXXXXXXXXXWWWWWWWVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVVWWWWWWXXXXXXXXXXXXXXXXXWWWWWWVVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVWWWWWWWXXXXXXXXXXXXXXXXXWWWWWWWVVVVVUUUUUUTTTTTTSSS SSSTTTTTTUUUUUUVVVVVWWWWWWWXXXXXXXXXXXXXXXXXWWWWWWWVVVVVUUUUUUTTTTTTSSS SSSSTTTTTUUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUUTTTTTSSSS SSSSTTTTTUUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUUTTTTTSSSS SSSSTTTTTUUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUUTTTTTSSSS SSSSTTTTTTUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUTTTTTTSSSS SSSSTTTTTTUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUTTTTTTSSSS SSSSSTTTTTUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUTTTTTSSSSS SSSSSTTTTTUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUTTTTTSSSSS SSSSSTTTTTUUUUUVVVVVWWWWWWXXXXXXXXXXXXXXXXXXXWWWWWWVVVVVUUUUUTTTTTSSSSS SSSSSSTTTTTUUUUUVVVVVWWWWWXXXXXXXXXXXXXXXXXXXWWWWWVVVVVUUUUUTTTTTSSSSSS RSSSSSTTTTTUUUUUVVVVVWWWWWXXXXXXXXWWWXXXXXXXXWWWWWVVVVVUUUUUTTTTTSSSSSR RSSSSSTTTTTUUUUUVVVVVWWWWWWXXXXWWWVVVWWWXXXXWWWWWWVVVVVUUUUUTTTTTSSSSSR RRSSSSSTTTTTUUUUUVVVVWWWWWWWWWWWUGEEEGUWWWWWWWWWWWVVVVUUUUUTTTTTSSSSSRR RRSSSSSTTTTTUUUUUVVVVVWWWWWWWWVSEDCCCDESVWWWWWWWWVVVVVUUUUUTTTTTSSSSSRR RRRSSSSSTTTTTUUUUUVVVVWWWWWWWVIDCBBBBBCDIVWWWWWWWVVVVUUUUUTTTTTSSSSSRRR RRRSSSSSSTTTTUUUUUVVVVVWWWWWVSECBBAAABBCESVWWWWWVVVVVUUUUUTTTTSSSSSSRRR RRRRSSSSSTTTTTUUUUUVVVVVWWWVTECBAAAAAAABCETVWWWVVVVVUUUUUTTTTTSSSSSRRRR RRRRRSSSSSTTTTTUUUUUVVVVVVVUFDCBAAAAAAABCDFUVVVVVVVUUUUUTTTTTSSSSSRRRRR QRRRRRSSSSSTTTTTUUUUUVVVVVUHDCBAAAAAAAAABCDHUVVVVVUUUUUTTTTTSSSSSRRRRRQ QQRRRRRRSSSSTTTTTUUUUUVVUUREDCBAAAAAAAAABCDERUUVVUUUUUTTTTTSSSSRRRRRRQQ QQQQRRRRRSSSSSTTTTTUUUUUUSFDCBAAAAAAAAAAABCDFSUUUUUUTTTTTSSSSSRRRRRQQQQ PQQQQQRRRRRSSSSSTTTTTTTTSGEDCBAAAAAAAAAAABCDEGSTTTTTTTTSSSSSRRRRRQQQQQP PPPPQQQQQRRRRRSSSSSTTTSRHFEDCBAAAAAAAAAAABCDEFHRSTTTSSSSSRRRRRQQQQQPPPP OOOOPPPPPQQQQQRRRRRRRQIGFEDCBBAAAAAAAAAAABBCDEFGIQRRRRRRRQQQQQPPPPPOOOO MMMMMMMMMMMMMMMMLKJIIHGFEEDCBAAAAAAAAAAAAABCDEEFGHIIJKLMMMMMMMMMMMMMMMM LLLLKKKKKJJJJIIIIHHHGGFFEDDCBAAAAAAAAAAAAABCDDEFFGGHHHIIIIJJJJKKKKKLLLL KKKKJJJJJIIIIIHHHHGGGFFEEDCCBAAAAAAAAAAAAABCCDEEFFGGGHHHHIIIIIJJJJJKKKK KJJJJJIIIIIHHHHGGGGFFFEEDDCCBAAAAAAAAAAAAABCCDDEEFFFGGGGHHHHIIIIIJJJJJK JJJJIIIIIHHHHHGGGGFFFEEEDDCCBAAAAAAAAAAAAABCCDDEEEFFFGGGGHHHHHIIIIIJJJJ JJIIIIIIHHHHGGGGGFFFEEEDDDCCBAAAAAAAAAAAAABCCDDDEEEFFFGGGGGHHHHIIIIIIJJ JIIIIIHHHHHGGGGGFFFFEEEDDCCCBAAAAAAAAAAAAABCCCDDEEEFFFFGGGGGHHHHHIIIIIJ IIIIIHHHHHGGGGGFFFFEEEDDDCCCBBAAAAAAAAAAABBCCCDDDEEEFFFFGGGGGHHHHHIIIII IIIIHHHHHGGGGGFFFFEEEEDDDCCCBBAAAAAAAAAAABBCCCDDDEEEEFFFFGGGGGHHHHHIIII IIIHHHHHHGGGGFFFFFEEEEDDDCCCBBAAAAAAAAAAABBCCCDDDEEEEFFFFFGGGGHHHHHHIII IIIHHHHHGGGGGFFFFEEEEDDDDCCCBBAAAAAAAAAAABBCCCDDDDEEEEFFFFGGGGGHHHHHIII IIHHHHHGGGGGFFFFFEEEEDDDDCCCBBBAAAAAAAAABBBCCCDDDDEEEEFFFFFGGGGGHHHHHII IIHHHHHGGGGGFFFFFEEEEDDDDCCCBBBAAAAAAAAABBBCCCDDDDEEEEFFFFFGGGGGHHHHHII IHHHHHGGGGGFFFFFEEEEEDDDDCCCBBBBAAAAAAABBBBCCCDDDDEEEEEFFFFFGGGGGHHHHHI IHHHHHGGGGGFFFFFEEEEDDDDDCCCCBBBBAAAAABBBBCCCCDDDDDEEEEFFFFFGGGGGHHHHHI HHHHHHGGGGGFFFFFEEEEDDDDDCCCCBBBBBBBBBBBBBCCCCDDDDDEEEEFFFFFGGGGGHHHHHH HHHHHGGGGGFFFFFEEEEEDDDDDCCCCBBBBBBBBBBBBBCCCCDDDDDEEEEEFFFFFGGGGGHHHHH HHHHHGGGGGFFFFFEEEEEDDDDDCCCCCBBBBBBBBBBBCCCCCDDDDDEEEEEFFFFFGGGGGHHHHH HHHHHGGGGGFFFFFEEEEEDDDDDCCCCCBBBBBBBBBBBCCCCCDDDDDEEEEEFFFFFGGGGGHHHHH HHHHGGGGGGFFFFFEEEEEDDDDDCCCCCCBBBBBBBBBCCCCCCDDDDDEEEEEFFFFFGGGGGGHHHH HHHHGGGGGGFFFFFEEEEEDDDDDCCCCCCBBBBBBBBBCCCCCCDDDDDEEEEEFFFFFGGGGGGHHHH HHHHGGGGGFFFFFFEEEEEDDDDDCCCCCCCBBBBBBBCCCCCCCDDDDDEEEEEFFFFFFGGGGGHHHH HHHHGGGGGFFFFFFEEEEEDDDDDDCCCCCCCCBBBCCCCCCCCDDDDDDEEEEEFFFFFFGGGGGHHHH HHHHGGGGGFFFFFFEEEEEDDDDDDCCCCCCCCCCCCCCCCCCCDDDDDDEEEEEFFFFFFGGGGGHHHH HHHGGGGGGFFFFFFEEEEEDDDDDDCCCCCCCCCCCCCCCCCCCDDDDDDEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEDDDDDDDCCCCCCCCCCCCCCCCCDDDDDDDEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEDDDDDDDCCCCCCCCCCCCCCCCCDDDDDDDEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEEDDDDDDCCCCCCCCCCCCCCCCCDDDDDDEEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEEDDDDDDDCCCCCCCCCCCCCCCDDDDDDDEEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEEDDDDDDDDCCCCCCCCCCCCCDDDDDDDDEEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEEDDDDDDDDDCCCCCCCCCCCDDDDDDDDDEEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEEEDDDDDDDDCCCCCCCCCCCDDDDDDDDEEEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFEEEEEEEDDDDDDDDDDCCCCCCCDDDDDDDDDDEEEEEEEFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFFEEEEEEDDDDDDDDDDDDDCDDDDDDDDDDDDDEEEEEEFFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFFEEEEEEEDDDDDDDDDDDDDDDDDDDDDDDDDEEEEEEEFFFFFFFGGGGGGHHH HHHGGGGGGFFFFFFFEEEEEEEDDDDDDDDDDDDDDDDDDDDDDDDDEEEEEEEFFFFFFFGGGGGGHHH From MARYJO@northeastern.edu Thu Mar 11 10:16:53 1993 Date: 11 Mar 1993 15:16:53 -0500 (EST) From: MARYJO@northeastern.edu Subject: Attn: Chemists in Northeast U.S. and E. Canada To: chemistry@ccl.net Message-Id: <01GVOP01B936936CDB@northeastern.edu> THE AMERICAN CHEMICAL SOCIETY NORTHEAST REGIONAL MEETING (ACS-NERM) will be hosted by Northeastern University in Boston on JUNE 22-25, 1993 on the Northeastern campus. I would like to see more posters in the areas of Theoretical Chemistry, Chemical Physics, Computation, and other network- related interests. SO ... PLEASE SEND YOUR TITLES AND ABSTRACTS TO ME: 1) I need Title, Authors, and affliation IMMEDIATELY (no later than Wednesday MArch 17). 2) You can send your abstract on an ACS form to me by April 1. Please send Title, Authorship, and Affliation to me by FAX or e-mail: internet; ondrechen@northeastern.edu FAX: 617-437-8795 Mailing address for abstracts (on an ACS form); Mary Jo Ondrechen Dept. of Chemistry Northeastern U. Boston MA 02115 for more information about the ACS-NERM meeting, please contact the GENERAL CHAIRMAN; Professor Tom Gilbert (at the Chem. Dept. NU address) his number: 617-437-2867 Thanks, Mary Jo Ondrechen ******************************************************************* FAX: 617-437-8795 INTERNET: ondrechen@northeastern.edu ******************************************************************* From fredvc@esvax.dnet.dupont.com Thu Mar 11 09:58:24 1993 Date: Thu, 11 Mar 93 14:58:24 -0500 Message-Id: <9303111958.AA26105@esds01.es.dupont.com> From: fredvc@esvax.dnet.dupont.com To: "OLIVER@psipsy.uct.ac.za"@esds01.dnet.dupont.com Subject: RE: Problem with MO calculations I believe that you are encountering incompatibilities between the basis set expected by the plotting program, and the one used in the Fenske-Hall runs. From the information you provided, the p-orbital is a "double-zeta" function, > BASIS ORBITALS > ATOM FUNCTION INDEX COEFFICIENT EXPONENT N > C > 1S 1 > 1.00000000 5.535000 1 > 2S 2 > -.24024320 5.535000 1 > 1.02845359 1.636000 2 > 2P 3 > 0.45564070 2.308000 2<--- > 0.63243592 1.043000 2<--- > H > 1S 4 > 1.00000000 1.200000 1 > and the MO coefficients indicate that this "contracted" function is used. > 1 C 2 S 0.00000 > 1 C 2 PX 0.00000 > 1 C 2 PY 0.86946 > 1 C 2 PZ 0.00000 > 2 C 2 S 0.00000 > 2 C 2 PX 0.00000 > 2 C 2 PY -0.86946 > 2 C 2 PZ 0.00000 > 3 H 1 S 0.00000 > 4 H 1 S 0.00000 > 5 H 1 S 0.00000 > 6 H 1 S 0.00000 > When one moves over to the plotting program, is enough information transferred to permit accurate representation of the p-orbitals used in Fenske-Hall?? If no provision is made in the plotting program for the use of double-zeta functions in the MO calc-n, some VERY strange pictures can come out. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 Central Research & Development Dept. || FAX: (302) 695-9658 The Du Pont company || P. O. Box 80320 || Internet: fredvc@esvax.dnet.dupont.com Wiilmington DE 19880-0320 || ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From GBENT@UCONNVM.bitnet Thu Mar 11 11:16:04 1993 Message-Id: <199303112138.AA12860@oscsunb.ccl.net> Date: Thu, 11 Mar 93 16:16:04 EST From: Gary Bent Subject: spin orbit coupling To: chemistry@ccl.net From: h8714031@hkuxa.hku.hk (Mok Kam Wah) The following questions were asked: ----------------------------Original message---------------------------- Dear Sir, I want to calculate the spin-orbit constant of a doublet PI state. I have uesd GAMESS (USA version) to evaluate the spin-orbit constant with the doublet PI state represent by a CASSCF wavefunction. I got a zero but I know the experimental Spin-Orbit constant (SOC) of the state. Questions: 1.) GAMESS manual said that: ' GAMESS can also compute the one electron portion of the "microscopic Breit-Pauli spin orbit operator". The two electron terms can be approximately accounted for by means of effective nuclear charges.' What mistake I have made that lead to zero SOC? How to approximately evaluate the 'two electron terms' of the SOC by means of effective nuclear charge? 2.) Is there any Ab initio program package that can calculate the SOC? How to obtian it? 3.) Is there any authoritive articles on theoratical calculation of SOC? Thanks a lot for your attention!!! K.W.Mok Email:h8714031@hkuxa.hku.hk Chemistry Dept., University of Hong Kong. ------------------------------------------------------------------------------- --- Since I have a similar interest, I am interested in other people's answer s. My understanding is that in calculating the SOC for a doublet pi state, one should do the calculation between the partner functions of the degenerate pi l evel, for instance pi+ and pi- or pi(x) and pi(y). If your CASSCF calculation mixed these levels, you might well get zero. A quick and dirty way of calculating the SOC is to calculate i*Sum(k,j,m)[s(k)C(x,k,j)C(y,k,m) where k is an atomic center, s(k) is the SOC for atom k, C(x,k,j) is the jth molecular orbital coefficient on atom k from the orbital for the unpaired elect ron for the pi(x) state, C(y,k,m) is the mth MOC on atom k from the orbital for the unpaired electron for the pi(y) state, chi(k,j) is the jth basis function on atom k, and l(k,z) is z component of SOC operator operating only on atom k. This approximation assumes that only the unpaired electron is important and that the interaction between atomic centers is not important since it falls off as 1/r**3. The atomic SOC's are looked up in a table. It is crude but gi ves surprisingly good results. I would get the MOC's from a UHF calculation. References: Bent et al., JCP 76, 4144(1982), Bent et al., Mol. Phys. 51, 1487(1 984). The use of effective nuclear charges is one step up from this. A good ref erence is Cohen et al., JCP 71, 2955(1979). The real expert on SOC though is s tephen Langhoff. See Langhoff and Kern, "Molecular Fine Structure" in Methods of Electronic Structure Theory, ed. H.F. Schaefer III, Plenum Press (1977) or D avidson et al., JCP 73, 865(1980). For a very sophisicated, recent calculation see Yarkony, JCP 92, 320 (1990). From PODOSNNA@NYUACF1.bitnet Thu Mar 11 14:54:00 1993 Message-Id: <199303112355.AA15068@oscsunb.ccl.net> Date: Thu, 11 Mar 93 18:54 EDT From: Subject: Software for PC To: chemistry@ccl.net Dear Netters, I'm writing on behalf of one of our professors who is going to teach a computational chemistry course using the class of DOS machines. He is looking for software (not necessarily public domain) which is available for PC - molecular mechaniks, dynamics, molecular orbital, ab initio (simple basic sets) , etc. He is aware of PC model and Mopac 6.0 for DOS. If there is anything you find useful for comp.chem course could you please let me know. Thanks in advance. Sincerely, Andrew Podosenin PODOSNNA@ACFCLUSTER.NYU.EDU