From ed400ccde84250fb1edb5599955c126b6898f3fc Mon Sep 17 00:00:00 2001 From: Andreas Goetz Date: Thu, 25 Apr 2024 13:10:53 -0700 Subject: [PATCH] Add f function limitations to README.md --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 35d56031..8776dff4 100644 --- a/README.md +++ b/README.md @@ -30,6 +30,8 @@ Features Limitations ----------- * Supports energy/gradient calculations with basis functions up to f +* GPU f function code is not highly optimized, requires large amount of RAM (may fail on consumer GPUs) +* No open shell gradients with f functions on GPUs * Supports only Cartesian basis functions (no spherical harmonics) * Effective core potentials (ECPs) are not supported * DFT calculations are performed exclusively using the SG1 grid system