From porn@atc.atccu.chula.ac.th Thu Sep 23 13:01:16 1993 Date: Thu, 23 Sep 93 13:01:16 GMT From: porn@atc.atccu.chula.ac.th (Pornthep Sompornpisut) Message-Id: <9309231301.AA21365@atc.atccu.chula.ac.th> To: chemistry@ccl.net Subject: Opinions Dear netter, I have been investigating the structure of one LiCl molecule in liquid hydroxylamine (NH2OH) using the experimental density of pure liquid NH2OH by mean of Monte Carlo simulation method. Any opinions, recommendations suggestions are welcome and very appreciated. ( I would like to compare my results with several works, such as experimental data, theoretical research et.) Forgive me for inconvenient and thank you in advance. Very truly yours, P. Thep (porn@atc.atccu.chula.ac.th) From sanja@indigo.irb.hr Wed Sep 22 15:28:42 1993 Date: Wed, 22 Sep 93 22:28:42 -0700 From: sanja@indigo.irb.hr Message-Id: <9309230528.AA04878@indigo.irb.hr> To: CHEMISTRY@ccl.net Subject: g92 help Hi netters, When the optimization procedure is preformed at the MP2/6-31** with direct option MP4 energies are also calculated at each iteration (option mp2 scf=direct). Since it took a lot of time to calculate those MP4 energies is it possible to avoid their calculation. Thanks Sanja Sekusak (sanja@indigo.irb.hr) From gjt@nitrogen.lanl.gov Thu Sep 23 03:53:11 1993 Date: Thu, 23 Sep 93 09:53:11 MDT From: gjt@nitrogen.lanl.gov (Gregory J. Tawa (T-12)) Message-Id: <9309231553.AA01451@nitrogen.lanl.gov> To: CHEMISTRY@ccl.net Subject: Perturbing potentials Yet another question for everyone, Here is the problem, I have a solute (with known partial charges on each atom and known geometry both obtained from ab initio or semiempirical methods) immersed in a solvent. The solute is surrounded by a cavity. I can calculate the electrostatic potential inside the cavity due to the surrounding solvent at any location within the cavity. I would like to add this solvent potential as a perturbation to the solute Hamiltonian and then run an ab initio code to calculate a new set of orbitals and partial charges on the solute. We do have g92 to do ab initio calculations on the solute. We do have the potential due to the solvent at many points inside the cavity. Questions: 1.) What representation of the perturbing potential will be well suited for incorporation into g92? My first thought is simply to fit the potential due to the solvent to some functional form inside the cavity and to add this to the solute Hamiltonian. 2.) What function form would be best for G92? , e.g., a single center expansion or a multiple center expansion... 3.) Would it be better to leave the potential in grid form and to use interpolation to evaluate the perturbing potential when calculating matrix elements in g92? Advice, thoughts comments would greatly be appreciated! ------------------------------------------------------------------------------- Gregory J. Tawa | | K723 | Theoretical Chemistry and Physics Group (T-12)| Phone : 505-667-0324 Los Alamos National Laboratory | E-mail : gjt@nitrogen.lanl.gov Los Alamos, N.M. 87545 | ------------------------------------------------------------------------------- From lim@rani.chem.yale.edu Thu Sep 23 11:17:02 1993 From: Dongchul Lim Message-Id: <9309231917.AA13542@rani.chem.yale.edu> Subject: Re: HPGL in rs6k To: chemistry@ccl.net (Computational Chemistry) Date: Thu, 23 Sep 93 15:17:02 EDT ABULJAN%UCANORTE.BITNET@phem3.acs.ohio-state.edu writes: > > Hi, Netters: > I'm currently looking for a program that allow to see > HPGL graphics in a IBM RS/6000 with AIX. But here I have a trouble, > I do not have a X11 terminal, indeed I have connected a PC (386DX-33) > with a VGA-color screen to the RS/6000. > I'm interested in a public domain program (by FTP). > If somebody has information about this or have a program > available and is willing to share it, please contact me. > ANTONIO BULJAN HPGL is a pretty simple language and it's trivial to convert HPGL format to PostScript. Get the program 'hpgl-ps' from ftp.uu.net in the directory of /pub/text-processing/postscript, or from whatever anon ftp sites near you. You'll still need a PostScript viewer to display a converted PostScript file. If you don't have one, get 'ghostscript' from a GNU archive site such as prep.ai.mit.edu. Good luck! -dcl From C1790@slvaxa.umsl.edu Mon Sep 23 11:32:25 1993 Date: 23 Sep 1993 17:32:25 -0600 (CST) From: C1790@slvaxa.umsl.edu Subject: CRYSTAL STRUCTURE OF ICE To: CHEMISTRY@ccl.net Message-Id: <01H3ANVIKT828WYIOT@slvaxa.umsl.edu> I AM LOOKING FOR THE CRYSTAL STRUCTURE COORDINATES FOR 'NORMAL' ICE, NORMAL IN THE SENSE THAT IT IS THE FORM EXISTING ON EARTH UNDER STANDARD CONDITIONS. I BELIEVE IT IS CALLED ICE-Ih. THANK YOU ... BILL WELSH C1790@UMSLVAXA From mrigank@imtech.ernet.in Fri Sep 24 04:25:16 1993 Message-Id: <9309231814.AA13303@ern.doe.ernet.in> Date: Thu, 23 Sep 93 22:55:16 +0530 From: Dr. Mrigank To: chemistry@ccl.net Subject: Address of Bernard Brroks ? Hi netters I am looking for the e-mail address of Dr. Bernard Brooks working at NIH, Batehsda. Can someone help Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From jkl@ccl.net Thu Sep 23 16:28:39 1993 From: Jan Labanowski Date: Thu, 23 Sep 1993 20:28:39 -0400 Message-Id: <199309240028.AA15817@krakow.ccl.net> To: chemistry@ccl.net Subject: Please keep the noise down Dear Netters, Lately, there are many postings on the list (thanks God not all...) which do not adhere to the guidelines given in the help file. Please retrieve this file before posting, read it, and decide if you are within guildeliness. If you are not, please post elsewhere... Jan Labanowski The small brother who watches you... jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET