NBO/7.0
The Natural Bond Orbital (NBO) program NBO 7.0 is a discovery tool for chemical insights from complex wavefunctions. NBO 7.0 is the current version of the broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.
Usage
Example script : testNBO7.sh
#!/bin/bash
#SBATCH -e nbo7_test%j.err
#SBATCH -o nbo7_test%j.msg
#SBATCH -p thin
#SBATCH -N 4
#SBATCH --ntasks-per-node=24
module load nbo/7
# lauch with gaunbo7
Submit with :
sbatch --account=your_project_ID testNBO7.sh
More info :