---------------------------------------- Gaussian-09 D.01/NBO6 Installation Guide ---------------------------------------- These instructions describe the installation of NBO6 with Gaussian-09 Revision D.01. These instructions assume that Gaussian (G09) is already installed and tested on your platform. The installation described here will not work for G09 Rev C.01 or older revisions. Separate installation instructions are provided for older G09 revisions in the file INSTALL.g09c01. The following lists the possible combinations of G09 and NBO6 distributions that are supported: ------------------------------------------------------------------ NBO6 Gaussian-09 D.01 Gaussian-09 pre-D.01 distribution binary source binary source ------------------------------------------------------------------ binary yes yes no yes source yes yes no yes ------------------------------------------------------------------ See INSTALL.g09c01 for instructions for Rev C.01 or earlier. Although most users may be generally (and safely) unaware of the details of G09/NBO6 connectivity, we provide a brief description of the G09/NBO6 interaction because it differs from that of earlier versions of the G09 and NBO programs (e.g. the installation of NBO 5.9 into G09 via Link 607). Three files play key roles for NBO6 analysis with G09. These include: * gaunbo6 -- utility script for executing NBO6 * g09nbo.i4.exe -- G09/NBO6 interface program (or g09nbo.i8.exe) * nbo6.i4.exe -- NBO6 program (or nbo6.i8.exe) Each of these files is located in the nbo6/bin directory of the NBO6 distribution. NBO6 interacts with Gaussian through G09's external program interface (Link 612). L612 writes formatted checkpoint and unformatted matrix element files that include information (density matrix, overlap matrix, basis function details, etc.) that are relevant to NBO analysis. L612 then attempts to execute the script gaunbo6, which in turn initiates NBO6. If L612 is unable to locate gaunbo6 (i.e. the script is not in the user's path), L612 will fail and G09 will proceed without reporting NBO analysis. gaunbo6 identifies the g09nbo and nbo6 executables and initiates g09nbo. g09nbo is a utility program that parses the checkpoint and matrix element files provided by L612. Information is subsuquently passed from g09nbo to the nbo6 executable for analysis. NBO6 output is written to the output file for the G09 calculation. The installation of NBO6 can be completed as follows: 1. Install NBO6 as described in the README file in the top-level nbo6 directory. If installing NBO6 from source, build the executables using the same integer length (i4 for 32-bit integers, i8 for 64-bit) as is used by G09. If it's not clear which integer length G09 uses, it is safe to build both the i4 and i8 executables, then determine the integer length later. 2. Edit the gaunbo6 script in nbo6/bin. Set the variables INT and BINDIR for your environment. For example, if NBO6 is installed in /opt and G09 uses 64-bit integers, set set INT = i8 set BINDIR = /opt/nbo6/bin 3. Ensure that the path to gaunbo6 is included in the path environment variable. This is perhaps best done in the script used to execute G09 calculations. set path = ( /opt/nbo6/bin $path ) 4. Perform test calculations. Examples are given in the nbo6/g09tests directory. NBO6 tests integer communications to ensure that G09 and NBO6 are using the same integer lengths. If NBO6 fails, try switching the integer length (i.e. from i8 or i4, or vice versa). Users request NBO6 analysis using Gaussian keywords of the following forms: pop=nbo6 -- default NBO6 analysis, no $NBO input pop=nbo6read -- NBO6 analysis with $NBO input pop=nbo6del -- NBO6 analysis with deletions pop=(nbo6,savenbos) -- default NBO6 analysis, save NBOs, sorted by energy, on the checkpoint file pop=(nbo6,savenlmos) -- default NBO6 analysis, save NLMOs on the checkpoint file Note that these keywords are analogous to the pop=nbo, pop=nboread, etc. keywords that are used to run the old NBO 3.1 analysis (Link 607) of G09. Eric Glendening (glendening@indstate.edu) maintains the G09/NBO6 interface. Contact him if you encounter problems with this installation. Last updated: 1-February-2014