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4.0 KiB
4.0 KiB
Jastrow
Information related to the Jastrow factor in transcorrelated calculations.
The main keywords are:  j2e_type

j1e_type
 env_type
j2e_type Options
None: No 2eJastrow is used.
Mu: 2eJastrow inspired by Range Separated Density Functional Theory. It has the following shape:
with,
Mu_Nu: A valence and a core correlation terms are used
with envelop (v).
env_type Options
The 2electron Jastrow is multiplied by an envelope (v):
if
env_type
is None: No envelope is used.if
env_type
is Prod_Gauss:if
env_type
is Sum_Gauss:
Here, (A) designates the nuclei, and the coefficients and exponents
are defined in the tables env_coef
and
env_expo
respectively.
j1e_type Options
The 1electron Jastrow used is:
if
j1e_type
is None: No oneelectron Jastrow is used.if
j1e_type
is Gauss: We use
are defined by the tables j1e_coef
and
j1e_expo
, respectively.
 if
j1e_type
is Charge_Harmonizer: The oneelectron Jastrow factor aims to offset the adverse impact of modifying the charge density induced by the twoelectron factor  if
j1e_type
is Charge_Harmonizer_AO: The oneelectron Jastrow factor Charge_Harmonizer is fitted by the product of atomic orbitals: