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Updated Tutorial (markdown)

Thomas Applencourt 2016-01-08 18:17:50 +01:00
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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`