PSI4¶
PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.
homepage: https://www.psicode.org/
version | toolchain |
---|---|
1.7 |
foss/2021b |
1.9.1 |
foss/2023a |
(quick links: (all) - 0 - a - b - c - d - e - f - g - h - i - j - k - l - m - n - o - p - q - r - s - t - u - v - w - x - y - z)