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: http://www.psicode.org/
| version | versionsuffix | toolchain |
|---|---|---|
1.0 |
-Python-2.7.11 |
intel/2016a |
1.0 |
-mt-Python-2.7.11 |
intel/2016a |
1.2.1 |
-Python-2.7.15-maxam8 |
intel/2018b |
1.2.1 |
-Python-2.7.15 |
intel/2018b |
1.3.1 |
-Python-3.7.2 |
foss/2019a |
1.3.2 |
-Python-3.7.4 |
intel/2019b |
1.7 |
foss/2021b |
(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)