diff --git a/CI/F12CI.ml b/CI/F12CI.ml index 9beb0f4..cc8497d 100644 --- a/CI/F12CI.ml +++ b/CI/F12CI.ml @@ -28,10 +28,9 @@ let f12_integrals mo_basis = and ijlk = F12.get_phys two_e_ints i j l k in if s' = Spin.other s then - 0.375 *. ijkl +. 0.125 *. ijlk - (* - 0.25 *. ijkl - *) + (* Minus sign because we swap spin variables + instead of orbital variables *) + 0.375 *. ijkl -. 0.125 *. ijlk else 0.25 *. (ijkl -. ijlk) end