python3 – Carlos de Moura, Ph.D.

PyCI: A Python-scriptable library for arbitrary determinant CI

Recently, I contributed to the PyCI codebase, a free, open-source Python library designed to simplify and accelerate arbitrary determinant-based configuration interaction (CI) computations. PyCI is developed and maintained by the Paul W. Ayers Group at McMaster University, and its main focus is on aiding method development while ensuring high computational efficiency. PyCI enables users to […]

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Prism at the Sanibel Symposium!

Conferences / Carlos de Moura

Just returned from an exhilarating week at the SIXTY-THIRD SANIBEL SYMPOSIUM, also known as “The Theory Meeting for Theoreticians”! Held from February 25th to March 1st, 2024, this prestigious gathering brought together some of the brightest minds in theoretical chemistry. I was thrilled to be among them, presenting a poster on my work: “An Efficient

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Triangles in Numpy Arrays

9 Comments / CompChemTools / Carlos de Moura

A simple tutorial of Numpy operations to obtain the triangles of matrices.

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Obtaining Geometries from a Gaussian09 optimization

4 Comments / CompChemTools / Carlos de Moura

When you are planning to start a computational investigation of an interesting molecular system, one of the very first information needed is its minimum energy geometries. This kind of procedure can be found in Gaussian09 package. The script get_g09_geom.py can turn it easier!

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