------------------------------ Molpro/NBO6 Installation Guide ------------------------------ These instructions assume that you have an NBO6-compatible Molpro version (2012.1 or later). NBO6 can be installed with either the source or binary distribution of Molpro. There are two ways to install NBO6 to run with Molpro. Choose one of these: * Install NBO6 in the Molpro source tree. Select this installation only if you have the source distributions for both NBO6 and Molpro, and if you intend to only use NBO6 with Molpro. * Install NBO6 in a separate directory. Select this installation if you have the binary distribution for either Molpro or NBO6, or you intend to use NBO6 as a standalone program or with other electronic structure programs. ----------------------------------------- Installing NBO6 in the Molpro source tree ----------------------------------------- NBO6 can be installed directly in the Molpro source tree, if you have source distributions for both Molpro and NBO6. 1. Build Molpro as described by Molpro's installation instructions. 2. Unpack the NBO6 source distribution into the top-level Molpro directory. Then 'make nbo6'. cd /opt/Molpro ! top-level Molpro directory tar -zxvf /path/to/nbo6.0-src.tar.gz make nbo6 The NBO6 source distribution is unpacked into a Molpro/nbo6 directory. The NBO6 executable is written to Molpro/nbo6/bin, and a symbolic link (nbo6.exe) to this executable is created in Molpro/bin. 'make nbo6' passes Molpro build parameters (compilers, math libraries, integer word lengths, etc.) to the NBO6 makefiles, so that no editing of NBO's Make.config file is needed (unlike with other installations of NBO6). One normally needs to set the environment variable NBOEXE to identify the path and filename for the NBO6 executable. However, when NBO6 is installed in the Molpro source tree, as described here, setting NBOEXE is unnecessary. Instead, Molpro automatically launches NBO6 using the nbo6.exe symbolic link in Molpro/bin. Sample input files for NBO6 analysis with Molpro are provided in the Molpro/nbo6/moltests directory. --------------------------------------- Installing NBO6 in a separate directory --------------------------------------- NBO6 can be installed in a separate directory and configured to communicate with Molpro regardless of the type of distribution (source or binary) that you have for the Molpro and NBO6 programs. 1. Install Molpro as described by that program's installation instructions. 2. Install NBO6 as described by the README file in the top-level nbo6 directory. 3. Set the NBOEXE environment variable to identify the path and filename for the NBO6 executable. For example, if the top-level nbo6 directory is /opt/nbo6, use setenv NBOEXE /opt/nbo6/bin/nbo6.i8.exe assuming that Molpro is compiled with i8 (8-byte) integers. Use nbo6.i4.exe if Molpro is compiled with i4 integers. NBO will write a warning if the wrong integer length is selected. Sample input files for NBO6 analysis with Molpro are provided in the nbo6/moltests directory. Eric Glendening (glendening@indstate.edu) maintains the Molpro/NBO6 interface. Contact him if you encounter problems with this installation. Last updated: 5-Apr-2013