NBO 3.0 (Natural Bond Orbital / Natural Population Analysis / Natural Localized Molecular Orbital Programs ) authored by Glendening, Reed, Carpenter and Weinhold, in this directory has been taken from 128.104.26.10. See the following mails. Raimo Uusvuori 11.3.1993, CSC ----------------------------------------------------------------------- From jims@duce.medicine.rochester.edu Thu Mar 11 23:35:02 1993 Date: Mon, 8 Jun 92 14:59:24 GMT From: "James P. Schmidt" To: CHEMISTRY@ccl.net Subject: NBO 3.0 I would like to reiterate and expound upon my request of last week for information about NBO 3.0. The program I am looking for is NBO 3.0 (Natural Bond Orbital / Natural Population Analysis / Natural Localized Molecular Orbital Programs ) authored by Glendening, Reed, Carpenter and Weinhold. I have been using this program as it is supplied as an undocumented feature in Gaussian 90 and would like to able to implement it with Ampac. I would appreciate any information as to how I can obtain this program. Jim Schmidt University of Rochester Pharmacology Dept. jims@duce.medicine.rochester.edu From jims@duce.medicine.rochester.edu Thu Mar 11 23:35:09 1993 Date: Wed, 10 Jun 92 02:04:27 GMT From: "James P. Schmidt" To: CHEMISTRY@ccl.net Subject: NBO Here is the response I recieved from Frank Weinhold re: NBO * The program NBO 3.0 and printed documentation are available through the * Quantum Chemistry Program Exchange at Indiana University, Bloomington. * The program manual describes the standard interface to Ampac. * * We also maintain a source program (.SRC code) of the latest available * version on the GUEST account (password: JOYRIDE) of our VAX/VMS machine * (node 128.104.26.10) for Telnet access. You can log into this * account, change to the [.NBO] directory, and retrieve the files there, * including the basic NBO.SRC program, the ENABLE.FOR "activator" (e.g., to * generate the AMPNBO.FOR Ampac version from NBO.SRC), and the TechSet form * of the program manual (the TechSet formatter is available through * ACS Software at 202-872-4378). * * Andrew Holder at the Chemistry Department of the University of Missouri, * Kansas City, is planning to market a version of the Dewar programs which * includes NBO, so this is a third alternative you may consider. Thanks to those who replied to my query. Jim Schmidt University of Rochester Pharmacology Dept. jims@duce.medicine.rochester.edu