Search Results for "nwchem"
Sort By:
1 program for "nwchem" with 2 filters applied:
-
With AccountEdge, business owners can organize, process, and report on their financial information so they can focus on their business. Features include: accounting, integrated payroll, sales and purchases, contact management, inventory tracking, time billing, and more.
-
Track all your service data in one easy-to-use system, enabling your team to move faster and generate more revenue for your bottom line.
-
1
nwhess2freq
Calculates frequencies/modes from an nwchem generated hessian
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...
- Previous
- You're on page 1
- Next