Download
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
Follow nwhess2freq
Other Useful Business Software
Point of Sale. Powerful and Simple.
Vibe Retail is an all-in-one retail point-of-sale and operations platform built for single-store and multi-location retailers seeking to unify inventory, sales, staff and customer data from one mobile-friendly interface. The system lets you track inventory across locations and warehouses, handle item variations (size, color, material), manage purchase orders and supplier deliveries, print custom barcodes, and transfer stock between stores in real time. On the sales side, Vibe supports multiple payment types (cards, cash, checks, gift cards, EBT), layaway workflows, serial number tracking, delivery management, loyalty programs and branded receipts. Retailers can integrate with online platforms (such as Shopify and WooCommerce), sync in-store and online sales, access 40+ real-time reports on sales, inventory and performance, set up promotions and discounts, and print receipts from mobile devices.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of nwhess2freq!
