loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

notations alsmost OK

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-04-11 22:59:03 +02:00
parent 9b57a2fff9
commit fc88583c47
1 changed files with 3 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
Manuscript/G2-srDFT.tex
View File

@ -508,11 +508,12 @@ This molecular set has been exhausively studied in the last 20 years (see, for e
As a method $\modX$ we employ either CCSD(T) or exFCI.
Here, exFCI stands for extrapolated FCI energies computed with the CIPSI algorithm. \cite{HurMalRan-JCP-73, GinSceCaf-CJC-13, GinSceCaf-JCP-15}
We refer the interested reader to Refs.~\onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJAc-JCTC-19} for more details.
In the case of the CCSD(T) calculations, we have $\modY = \HF$ as we use the Restricted open-shell Hartree-Fock (ROHF) one-electron density to compute the complementary energy, and for the CIPSI calculations we use the density of a converged variational wave function.
In the case of the CCSD(T) calculations, we have $\modY = \HF$ as we use the restricted open-shell Hartree-Fock (ROHF) one-electron density to compute the complementary energy.
\titou{For exFCI, we use the density of a converged variational wave function.}
For the definition of the interaction, we use a single Slater determinant built in the ROHF basis for the CCSD(T) calculations, and built with the natural orbitals of the converged variational wave function for the exFCI calculations.
The CCSD(T) calculations have been performed with Gaussian09 with standard threshold values. \cite{g09}
RS-DFT and exFCI calculations are performed with {\QP}. \cite{QP2}
For the quadrature grid, we employ the radial and angular points of the SG2 grid\cite{DasHer-JCC-17}.
For the numerical quadrature, we employ the SG-2 grid. \cite{DasHer-JCC-17}
Except for the carbon dimer where we have taken the experimental equilibrium bond length (\InAA{1.2425}), all geometries have been extracted from Ref.~\onlinecite{HauJanScu-JCP-09} and have been obtained at the B3LYP/6-31G(2df,p) level of theory.
Frozen core calculations are defined as such: an \ce{He} core is frozen from \ce{Li} to \ce{Ne}, while a \ce{Ne} core is frozen from \ce{Na} to \ce{Ar}.
In the context of the basis set correction, the set of valence spinorbitals $\Val$ involved in the definition of the effective interaction refers to the non-frozen spinorbitals.