From 8f9af050bea940218a7676d4446e612275626aa5 Mon Sep 17 00:00:00 2001 From: pfloos Date: Mon, 17 Jun 2024 18:28:45 +0200 Subject: [PATCH] update --- 2024/postHF.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/2024/postHF.md b/2024/postHF.md index 4605072..2a60dac 100644 --- a/2024/postHF.md +++ b/2024/postHF.md @@ -18,7 +18,7 @@ 3. Perturbation Theory (PT) - Formal Rayleigh-Schrodinger PT - Expression of 2nd-order energy and 1st-order wave function - - Moller-Plesset PT up to 2nd order + - Moller-Plesset PT up to 2nd order (0th and 1st order) - Pople diagram and convergence - Computation of MP2 correlation energy (with AO-to-MO transformation) @@ -34,6 +34,7 @@ - Similarity-transformed Hamiltonian - BCH expansion and amplitude/energy equations - Computation of CCD energy and amplitudes + - MP2 guess and update of amplitudes