This is a simple Octave script which calculates the frequencies/normal modes from an nwchem generated hessian matrix. The advantage of having a separate script for this is that you can use the same hessian to calculate frequencies for different isotopic substitutions i.e. you only have to run one nwchem calculation.

The script is finished in its current form in the sense that it is feature complete. Feel free to amend, translate, copy, steal etc.

See the README in the code repository for instructions.

Installation:
Simply download the file and start Octave in the download directory.

Project Samples

Project Activity

See All Activity >

Follow nwhess2freq

nwhess2freq Web Site

Other Useful Business Software
Enterprise-grade ITSM, for every business Icon
Enterprise-grade ITSM, for every business

Give your IT, operations, and business teams the ability to deliver exceptional services—without the complexity.

Freshservice is an intuitive, AI-powered platform that helps IT, operations, and business teams deliver exceptional service without the usual complexity. Automate repetitive tasks, resolve issues faster, and provide seamless support across the organization. From managing incidents and assets to driving smarter decisions, Freshservice makes it easy to stay efficient and scale with confidence.
Try it Free
Rate This Project
Login To Rate This Project

User Reviews

Be the first to post a review of nwhess2freq!

Additional Project Details

User Interface

Console/Terminal

Programming Language

MATLAB

Related Categories

MATLAB Molecular Science Software, MATLAB Chemistry Software, MATLAB Earth Sciences Software

Registered

2013-06-17