From 5df7cecd9fe666138830f16ef7689f7d32f18430 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 29 May 2019 16:43:44 +0200
Subject: [PATCH] Modified integrals

---
 CI/F12CI.ml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/CI/F12CI.ml b/CI/F12CI.ml
index db70656..c41442a 100644
--- a/CI/F12CI.ml
+++ b/CI/F12CI.ml
@@ -31,7 +31,7 @@ let f12_integrals mo_basis =
           if s' = Spin.other s then
             (* Minus sign because we swap spin variables
                instead of orbital variables *)
-            0.5 *. ijkl 
+            0.375 *. ijkl +. 0.125 *. ijlk 
           else
             0.25 *. (ijkl -. ijlk) 
         end
@@ -54,7 +54,7 @@ let f_ij mo_basis ki kj =
     List.map (fun f -> f mo_basis)
       [ f12_integrals ]
   in
-  CIMatrixElementF12.make integrals ki kj 
+  CIMatrixElement.make integrals ki kj 
   |> List.hd
 
 let hf_ij mo_basis ki kj =