diff --git a/Tutorial.md b/Tutorial.md index c309cc7..628a0ff 100644 --- a/Tutorial.md +++ b/Tutorial.md @@ -64,9 +64,9 @@ By default, this will create the lowers 10.000 determinant wave-function (this n The variational energie should be '-93.043096' and the full-ci approximation energie should be '-93.051924'. -#Speed up the calculus +#Speed up the calculus (Frozen core method) -We will enlarge the basis set (up to `cc-pvdz`), and see who to do a CAS for speed-up the calculus. +We will enlarge the basis set (up to `cc-pvdz`) and frozen the orbital for speed-up the calculus. First create the new EZFIO with the relevant basis-set `qp_create_ezfio_from_xyz -b "cc-pvdz" hcn.xyz -o hcn_large.ezfio`