Installation Guide

This guide covers installation of gauNEGF and its dependencies.

Prerequisites

  • Gaussian Development Version

  • gauopen v2 Python Interface

  • Python 3.7 or higher

  • Gaussian 16 or newer

  • NumPy and SciPy

  • Matplotlib (for plotting)

Installation Steps

  1. Install Python Dependencies

    pip install numpy scipy matplotlib

Gaussian Setup

  1. Ensure Gaussian is installed and properly licensed

    • Follow Gaussian installation guide for your system

    • Set up required environment variables

    • Test Gaussian installation

  2. Set the required environment variables:

    # Linux/MacOS
export GAUSSIAN_DIR=/path/to/gaussian
export GAUSS_SCRDIR=/path/to/scratch

# Windows (PowerShell)
$env:GAUSSIAN_DIR = "C:\path\to\gaussian"
$env:GAUSS_SCRDIR = "C:\path\to\scratch"

  3. Set up gauopen following the directions on the Gaussian website (TODO)

Installing gauNEGF

Clone the repository and install:

git clone https://github.com/your-username/gauNEGF.git
cd gauNEGF
./install.sh

Verification

Test the installation by first creating a Gaussian input file, for example ‘H2.gjf’:

%chk=H2.chk
#p b3lyp/6-31g(d,p)

H2 molecule for NEGF-DFT

0 1
H    0.000000    0.000000    0.000000
H    0.000000    0.000000    0.7414

Then you can run the following code to test the installation:

from gauNEGF.scf import NEGF

# Initialize NEGF object
negf = NEGF(fn='H2', func='b3lyp', basis='6-31g(d,p)')

This will initialize the NEGF object by reading from the checkpoint file or running a new SCF in Gaussian.

Common Issues

  1. Gaussian Not Found

    • Check PATH settings

    • Verify environment variables

    • Test g16 command directly

  2. Import Errors

    • Check Python version

    • Verify all dependencies installed

    • Check for version conflicts