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32
.readthedocs.yaml Normal file
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@ -0,0 +1,32 @@
# .readthedocs.yaml
# Read the Docs configuration file
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
# Required
version: 2
# Set the OS, Python version and other tools you might need
build:
os: ubuntu-22.04
tools:
python: "3.12"
# You can also specify other tool versions:
# nodejs: "19"
# rust: "1.64"
# golang: "1.19"
# Build documentation in the "docs/" directory with Sphinx
sphinx:
configuration: docs/source/conf.py
# Optionally build your docs in additional formats such as PDF and ePub
# formats:
# - pdf
# - epub
# Optional but recommended, declare the Python requirements required
# to build your documentation
# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
python:
install:
- requirements: docs/requirements.txt

3
README.md
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@ -2,6 +2,9 @@
executables for Quantum Package. Please use ifort as long as you can, and
consider switching to gfortran in the long term.
---
# Quantum Package 2.2
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->

2
docs/ref
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@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
or use `IRPF90`_ and define
_IRPF90: http://irpf90.ups-tlse.fr
somewhere
* References of published results with QP should be added into docs/source/research.bib in bibtex
* References of published results with QP should be added into docs/source/references.bib in bibtex
format

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docs/requirements.txt
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@ -1,2 +1,2 @@
sphinxcontrib-bibtex==0.4.0
sphinx-rtd-theme==0.4.2
sphinxcontrib-bibtex
sphinx-rtd-theme

25
docs/source/appendix/contributors.rst
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@ -2,13 +2,13 @@
Contributors
============
The |qp| is maintained by
The |qp| is maintained by
Anthony Scemama
Anthony Scemama
| `Laboratoire de Chimie et Physique Quantiques <http://www.lcpq.ups-tlse.fr/>`_,
| CNRS - Université Paul Sabatier
| Toulouse, France
| scemama@irsamc.ups-tlse.fr
| scemama@irsamc.ups-tlse.fr
Emmanuel Giner
@ -18,27 +18,27 @@ Emmanuel Giner
| emmanuel.giner@lct.jussieu.fr
Thomas Applencourt
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
| Argonne, USA
| tapplencourt@anl.gov
The following people have contributed to this project (by alphabetical order):
* Abdallah Ammar
* Thomas Applencourt
* Roland Assaraf
* Pierrette Barbaresco
* Anouar Benali
* Chandler Bennet
* Michel Caffarel
* Vijay Gopal Chilkuri
* Yann Damour
* Grégoire David
* Amanda Dumi
* Anthony Ferté
* Madeline Galbraith
* Madeline Galbraith
* Yann Garniron
* Kevin Gasperich
* Fabris Kossoski
* Pierre-François Loos
* Jean-Paul Malrieu
* Antoine Marie
* Barry Moore
* Julien Paquier
* Barthélémy Pradines
@ -49,6 +49,7 @@ The following people have contributed to this project (by alphabetical order):
* Mikaël Véril
If you have contributed and don't appear in this list, please modify this file
If you have contributed and don't appear in this list, please modify the file
`$QP_ROOT/docs/source/appendix/contributors.rst`
and submit a pull request.

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docs/source/appendix/references.rst Normal file
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@ -0,0 +1,8 @@
References
==========
.. bibliography:: /references.bib
:style: unsrt
:all:

8
docs/source/appendix/research.rst
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@ -1,8 +0,0 @@
Some research made with the |qp|
================================
.. bibliography:: /research.bib
:style: unsrt
:all:

3
docs/source/auto_generate.py
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@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
rst += ["", "EZFIO parameters", "----------------", ""]
config_file = configparser.ConfigParser()
with open(EZFIO, 'r') as f:
config_file.readfp(f)
# config_file.readfp(f)
config_file.read_file(f)
for section in config_file.sections():
doc = config_file.get(section, "doc")
doc = " " + doc.replace("\n", "\n\n ")+"\n"

4
docs/source/conf.py
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@ -70,7 +70,7 @@ master_doc = 'index'
#
# This is also used if you do content translation via gettext catalogs.
# Usually you set "language" from the command line for these cases.
language = None
language = "en"
# List of patterns, relative to source directory, that match files and
# directories to ignore when looking for source files.
@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
# -- Extension configuration -------------------------------------------------
bibtex_bibfiles = [ "references.bib" ]

32
docs/source/intro/intro.rst
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@ -11,25 +11,25 @@ The |qp|
What it is
==========
The |qp| is an open-source **programming environment** for quantum chemistry.
It has been built from the **developper** point of view in order to help
the design of new quantum chemistry methods,
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
The |qp| is an open-source **programming environment** for quantum chemistry.
It has been built from the **developper** point of view in order to help
the design of new quantum chemistry methods,
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
From the **user** point of view, the |qp| proposes a stand-alone path
to use optimized selected configuration interaction |sCI| based on the
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`).
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
From the **user** point of view, the |qp| proposes a stand-alone path
to use optimized selected configuration interaction |sCI| based on the
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|FCI| quality for relatively large systems.
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
The main goal is the development of selected configuration interaction |sCI|
methods and multi-reference perturbation theory |MRPT| in the
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
The determinant-driven framework allows the programmer to include any arbitrary set of
determinants in the variational space, and thus gives a complete freedom in the methodological
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
The determinant-driven framework allows the programmer to include any arbitrary set of
determinants in the variational space, and thus gives a complete freedom in the methodological
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies
the collaborative development, and the development of new features.
@ -40,20 +40,20 @@ What it is not
==============
The |qp| is *not* a general purpose quantum chemistry program.
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
Therefore, beside the use of the programs of the core modules, the users of the |qp| should develop their own programs.
The |qp| has been designed specifically for |sCI|, so all the
algorithms which are programmed are not adapted to run SCF or DFT calculations
on thousands of atoms. Currently, the systems targeted have less than 600
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
The |qp| is *not* a massive production code. For conventional
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
existing standard production codes which are designed to make these methods run
fast. Again, the role of the |qp| is to make life simple for the
developer. Once a new method is developed and tested, the developer is encouraged
to consider re-expressing it with an integral-driven formulation, and to
to consider re-expressing it with an integral-driven formulation, and to
implement the new method in open-source production codes, such as `NWChem`_
or |GAMESS|.

182
docs/source/intro/selected.bib
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@ -1,182 +0,0 @@
@article{Bytautas_2009,
doi = {10.1016/j.chemphys.2008.11.021},
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
year = 2009,
month = {feb},
publisher = {Elsevier {BV}},
volume = {356},
number = {1-3},
pages = {64--75},
author = {Laimutis Bytautas and Klaus Ruedenberg},
title = {A priori identification of configurational deadwood},
journal = {Chemical Physics}
}
@article{Anderson_2018,
doi = {10.1016/j.comptc.2018.08.017},
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
year = 2018,
month = {oct},
publisher = {Elsevier {BV}},
volume = {1142},
pages = {66--77},
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
journal = {Computational and Theoretical Chemistry}
}
@article{Bender_1969,
doi = {10.1103/physrev.183.23},
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
year = 1969,
month = {jul},
publisher = {American Physical Society ({APS})},
volume = {183},
number = {1},
pages = {23--30},
author = {Charles F. Bender and Ernest R. Davidson},
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
journal = {Phys. Rev.}
}
@article{Whitten_1969,
doi = {10.1063/1.1671985},
url = {https://doi.org/10.1063%2F1.1671985},
year = 1969,
month = {dec},
publisher = {{AIP} Publishing},
volume = {51},
number = {12},
pages = {5584--5596},
author = {J. L. Whitten and Melvyn Hackmeyer},
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
journal = {The Journal of Chemical Physics}
}
@article{Huron_1973,
doi = {10.1063/1.1679199},
url = {https://doi.org/10.1063%2F1.1679199},
year = 1973,
month = {jun},
publisher = {{AIP} Publishing},
volume = {58},
number = {12},
pages = {5745--5759},
author = {B. Huron and J. P. Malrieu and P. Rancurel},
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
journal = {The Journal of Chemical Physics}
}
@article{Knowles_1984,
author="Peter J. Knowles and Nicholas C Handy",
year=1984,
journal={Chem. Phys. Letters},
volume=111,
pages="315--321",
title="A New Determinant-based Full Configuration Interaction Method"
}
@article{Scemama_2013,
author = {{Scemama}, A. and {Giner}, E.},
title = "{An efficient implementation of Slater-Condon rules}",
journal = {ArXiv [physics.comp-ph]},
pages = {1311.6244},
year = 2013,
month = nov,
url = {https://arxiv.org/abs/1311.6244}
}
@article{Sharma_2017,
doi = {10.1021/acs.jctc.6b01028},
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
year = 2017,
month = {mar},
publisher = {American Chemical Society ({ACS})},
volume = {13},
number = {4},
pages = {1595--1604},
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
journal = {Journal of Chemical Theory and Computation}
}
@article{Holmes_2016,
doi = {10.1021/acs.jctc.6b00407},
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
year = 2016,
month = {aug},
publisher = {American Chemical Society ({ACS})},
volume = {12},
number = {8},
pages = {3674--3680},
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
journal = {Journal of Chemical Theory and Computation}
}
@article{Evangelisti_1983,
doi = {10.1016/0301-0104(83)85011-3},
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
year = 1983,
month = {feb},
publisher = {Elsevier {BV}},
volume = {75},
number = {1},
pages = {91--102},
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
title = {Convergence of an improved {CIPSI} algorithm},
journal = {Chemical Physics}
}
@article{Booth_2009,
doi = {10.1063/1.3193710},
url = {https://doi.org/10.1063%2F1.3193710},
year = 2009,
publisher = {{AIP} Publishing},
volume = {131},
number = {5},
pages = {054106},
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
journal = {The Journal of Chemical Physics}
}
@article{Booth_2010,
doi = {10.1063/1.3407895},
url = {https://doi.org/10.1063%2F1.3407895},
year = 2010,
month = {may},
publisher = {{AIP} Publishing},
volume = {132},
number = {17},
pages = {174104},
author = {George H. Booth and Ali Alavi},
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
journal = {The Journal of Chemical Physics}
}
@article{Cleland_2010,
doi = {10.1063/1.3302277},
url = {https://doi.org/10.1063%2F1.3302277},
year = 2010,
month = {jan},
publisher = {{AIP} Publishing},
volume = {132},
number = {4},
pages = {041103},
author = {Deidre Cleland and George H. Booth and Ali Alavi},
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
journal = {The Journal of Chemical Physics}
}
@article{Garniron_2017b,
doi = {10.1063/1.4992127},
url = {https://doi.org/10.1063%2F1.4992127},
year = 2017,
month = {jul},
publisher = {{AIP} Publishing},
volume = {147},
number = {3},
pages = {034101},
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
journal = {The Journal of Chemical Physics}
}

770
docs/source/modules/becke_numerical_grid.rst
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@ -99,6 +99,71 @@ EZFIO parameters
Default: 1.e-20
.. option:: my_grid_becke
if True, the number of angular and radial grid points are read from EZFIO
Default: False
.. option:: my_n_pt_r_grid
Number of radial grid points given from input
Default: 300
.. option:: my_n_pt_a_grid
Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
Default: 1202
.. option:: n_points_extra_final_grid
Total number of extra_grid points
.. option:: extra_grid_type_sgn
Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
Default: 0
.. option:: thresh_extra_grid
threshold on the weight of a given extra_grid point
Default: 1.e-20
.. option:: my_extra_grid_becke
if True, the number of angular and radial extra_grid points are read from EZFIO
Default: False
.. option:: my_n_pt_r_extra_grid
Number of radial extra_grid points given from input
Default: 300
.. option:: my_n_pt_a_extra_grid
Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
Default: 1202
.. option:: rad_grid_type
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
Default: KNOWLES
.. option:: extra_rad_grid_type
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
Default: KNOWLES
Providers
---------
@ -122,6 +187,8 @@ Providers
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom`
@ -156,6 +223,66 @@ Providers
* :c:data:`grid_points_per_atom`
.. c:var:: angular_quadrature_points_extra
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
weights and grid points_extra for the integration on the angular variables on
the unit sphere centered on (0,0,0)
According to the LEBEDEV scheme
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
.. c:var:: dr_radial_extra_integral
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
double precision :: dr_radial_extra_integral
points_extra in [0,1] to map the radial integral [0,\infty]
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
.. c:var:: dr_radial_integral
@ -223,6 +350,11 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
@ -241,11 +373,60 @@ Providers
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: final_grid_points_extra
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: final_grid_points_per_atom
@ -272,12 +453,28 @@ Providers
* :c:data:`nucl_num`
* :c:data:`thresh_grid`
Needed by:
.. c:var:: final_grid_points_transp
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_transp (n_points_final_grid,3)
Transposed final_grid_points
Needs:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
.. c:var:: final_weight_at_r
@ -304,6 +501,8 @@ Providers
* :c:data:`m_knowles`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_num`
* :c:data:`r_gill`
* :c:data:`rad_grid_type`
* :c:data:`weight_at_r`
Needed by:
@ -317,6 +516,43 @@ Providers
* :c:data:`n_pts_per_atom`
.. c:var:: final_weight_at_r_extra
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: final_weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
Needs:
.. hlist::
:columns: 3
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points_extra`
* :c:data:`extra_rad_grid_type`
* :c:data:`grid_atomic_number`
* :c:data:`grid_points_extra_radial`
* :c:data:`m_knowles`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`r_gill`
* :c:data:`weight_at_r_extra`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_grid_points_extra`
* :c:data:`n_points_extra_final_grid`
.. c:var:: final_weight_at_r_vector
@ -355,6 +591,11 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
@ -373,11 +614,60 @@ Providers
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: final_weight_at_r_vector_extra
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: final_weight_at_r_vector_per_atom
@ -404,12 +694,6 @@ Providers
* :c:data:`nucl_num`
* :c:data:`thresh_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
.. c:var:: grid_atomic_number
@ -438,9 +722,77 @@ Providers
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom`
.. c:var:: grid_points_extra_per_atom
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_extra_per_atom (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
x,y,z coordinates of grid points_extra used for integration in 3d space
Needs:
.. hlist::
:columns: 3
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points_extra`
* :c:data:`extra_rad_grid_type`
* :c:data:`grid_atomic_number`
* :c:data:`grid_points_extra_radial`
* :c:data:`m_knowles`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`r_gill`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_grid_points_extra`
* :c:data:`weight_at_r_extra`
.. c:var:: grid_points_extra_radial
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
double precision :: dr_radial_extra_integral
points_extra in [0,1] to map the radial integral [0,\infty]
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
.. c:var:: grid_points_per_atom
@ -466,6 +818,8 @@ Providers
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`r_gill`
* :c:data:`rad_grid_type`
Needed by:
@ -544,6 +898,11 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
@ -562,11 +921,101 @@ Providers
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: index_final_points_extra
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: index_final_points_extra_reverse
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: index_final_points_per_atom
@ -593,12 +1042,6 @@ Providers
* :c:data:`nucl_num`
* :c:data:`thresh_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
.. c:var:: index_final_points_per_atom_reverse
@ -627,12 +1070,6 @@ Providers
* :c:data:`nucl_num`
* :c:data:`thresh_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
.. c:var:: index_final_points_reverse
@ -673,6 +1110,11 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
@ -691,8 +1133,16 @@ Providers
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
@ -714,9 +1164,148 @@ Providers
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom`
.. c:var:: n_points_extra_final_grid
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
integer :: n_points_extra_final_grid
Number of points_extra which are non zero
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
* :c:data:`aos_in_r_array_extra_transp`
* :c:data:`final_grid_points_extra`
.. c:var:: n_points_extra_grid_per_atom
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
integer :: n_points_extra_grid_per_atom
Number of grid points_extra per atom
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
.. c:var:: n_points_extra_integration_angular
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
integer :: n_points_extra_radial_grid
integer :: n_points_extra_integration_angular
n_points_extra_radial_grid = number of radial grid points_extra per atom
n_points_extra_integration_angular = number of angular grid points_extra per atom
These numbers are automatically set by setting the grid_type_sgn parameter
Needs:
.. hlist::
:columns: 3
* :c:data:`extra_grid_type_sgn`
* :c:data:`my_extra_grid_becke`
* :c:data:`my_n_pt_a_extra_grid`
* :c:data:`my_n_pt_r_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`angular_quadrature_points_extra`
* :c:data:`final_grid_points_extra`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_extra_radial`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_grid_per_atom`
* :c:data:`weight_at_r_extra`
.. c:var:: n_points_extra_radial_grid
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
integer :: n_points_extra_radial_grid
integer :: n_points_extra_integration_angular
n_points_extra_radial_grid = number of radial grid points_extra per atom
n_points_extra_integration_angular = number of angular grid points_extra per atom
These numbers are automatically set by setting the grid_type_sgn parameter
Needs:
.. hlist::
:columns: 3
* :c:data:`extra_grid_type_sgn`
* :c:data:`my_extra_grid_becke`
* :c:data:`my_n_pt_a_extra_grid`
* :c:data:`my_n_pt_r_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`angular_quadrature_points_extra`
* :c:data:`final_grid_points_extra`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_extra_radial`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_grid_per_atom`
* :c:data:`weight_at_r_extra`
.. c:var:: n_points_final_grid
@ -744,9 +1333,17 @@ Providers
.. hlist::
:columns: 3
* :c:data:`act_mos_in_r_array`
* :c:data:`alpha_dens_kin_in_r`
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_3`
* :c:data:`aos_grad_in_r_array_transp_bis`
* :c:data:`aos_in_r_array`
* :c:data:`aos_in_r_array_transp`
* :c:data:`aos_lapl_in_r_array`
@ -759,6 +1356,14 @@ Providers
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`basis_mos_in_r_array`
* :c:data:`core_density`
* :c:data:`core_inact_act_mos_grad_in_r_array`
* :c:data:`core_inact_act_mos_in_r_array`
* :c:data:`core_inact_act_v_kl_contracted`
* :c:data:`core_mos_in_r_array`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
@ -766,14 +1371,39 @@ Providers
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_cas_ab_old`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points`
* :c:data:`final_grid_points_transp`
* :c:data:`full_occ_2_rdm_cntrctd`
* :c:data:`full_occ_2_rdm_cntrctd_trans`
* :c:data:`full_occ_v_kl_cntrctd`
* :c:data:`grad_total_cas_on_top_density`
* :c:data:`inact_density`
* :c:data:`inact_mos_in_r_array`
* :c:data:`kinetic_density_generalized`
* :c:data:`mo_grad_ints`
* :c:data:`mos_grad_in_r_array`
* :c:data:`mos_grad_in_r_array_tranp`
* :c:data:`mos_grad_in_r_array_transp_3`
* :c:data:`mos_grad_in_r_array_transp_bis`
* :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp`
* :c:data:`mos_in_r_array_transp`
* :c:data:`mos_lapl_in_r_array`
* :c:data:`mos_lapl_in_r_array_tranp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_of_r_hf`
* :c:data:`mu_of_r_prov`
* :c:data:`mu_of_r_psi_cas`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_act_density_alpha`
* :c:data:`one_e_act_density_beta`
* :c:data:`one_e_cas_total_density`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`pot_grad_x_alpha_ao_pbe`
* :c:data:`pot_grad_x_alpha_ao_sr_pbe`
@ -789,6 +1419,8 @@ Providers
* :c:data:`potential_x_alpha_ao_sr_lda`
* :c:data:`potential_xc_alpha_ao_lda`
* :c:data:`potential_xc_alpha_ao_sr_lda`
* :c:data:`total_cas_on_top_density`
* :c:data:`virt_mos_in_r_array`
.. c:var:: n_points_grid_per_atom
@ -928,7 +1560,6 @@ Providers
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
* :c:data:`final_grid_points_per_atom`
@ -960,10 +1591,31 @@ Providers
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
* :c:data:`final_grid_points_per_atom`
.. c:var:: r_gill
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision :: r_gill
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom`
.. c:var:: weight_at_r
@ -1001,6 +1653,43 @@ Providers
* :c:data:`final_weight_at_r`
.. c:var:: weight_at_r_extra
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
Weight function at grid points_extra : w_n(r) according to the equation (22)
of Becke original paper (JCP, 88, 1988)
The "n" discrete variable represents the nucleis which in this array is
represented by the last dimension and the points_extra are labelled by the
other dimensions.
Needs:
.. hlist::
:columns: 3
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_dist_inv`
* :c:data:`nucl_num`
* :c:data:`slater_bragg_type_inter_distance_ua`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
.. c:var:: weights_angular_points
@ -1032,6 +1721,37 @@ Providers
* :c:data:`grid_points_per_atom`
.. c:var:: weights_angular_points_extra
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
weights and grid points_extra for the integration on the angular variables on
the unit sphere centered on (0,0,0)
According to the LEBEDEV scheme
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
Subroutines / functions
-----------------------
@ -1043,7 +1763,7 @@ Subroutines / functions
.. code:: fortran
double precision function cell_function_becke(r,atom_number)
double precision function cell_function_becke(r, atom_number)
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
@ -1067,7 +1787,7 @@ Subroutines / functions
.. code:: fortran
double precision function derivative_knowles_function(alpha,m,x)
double precision function derivative_knowles_function(alpha, m, x)
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
@ -1118,7 +1838,7 @@ Subroutines / functions
.. code:: fortran
double precision function knowles_function(alpha,m,x)
double precision function knowles_function(alpha, m, x)
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :

2
docs/source/modules/cipsi.rst
View File

@ -21,7 +21,7 @@ The :c:func:`run_cipsi` subroutine iteratively:
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Diagonalizes |H| in the enlarged internal space
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
or deterministically, depending on :option:`perturbation do_pt2`
* Extrapolates the variational energy by fitting
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`

847
docs/source/references.bib Normal file
View File

@ -0,0 +1,847 @@
@article{Ammar_2023,
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
title = {{Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor}},
journal = {J. Chem. Phys.},
volume = {159},
number = {11},
year = {2023},
month = sep,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0163831}
}
@article{Ammar_2023.2,
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
title = {{Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation}},
journal = {J. Chem. Theory Comput.},
volume = {19},
number = {15},
pages = {4883--4896},
year = {2023},
month = aug,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.3c00257}
}
@article{Damour_2023,
author = {Damour, Yann and Quintero-Monsebaiz, Ra{\'{u}}l and Caffarel, Michel and Jacquemin, Denis and Kossoski, F{\'{a}}bris and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
title = {{Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality}},
journal = {J. Chem. Theory Comput.},
volume = {19},
number = {1},
pages = {221--234},
year = {2023},
month = jan,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.2c01111}
}
@article{Ammar_2022,
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
title = {{Extension of selected configuration interaction for transcorrelated methods}},
journal = {J. Chem. Phys.},
volume = {157},
number = {13},
year = {2022},
month = oct,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0115524}
}
@article{Ammar_2022.2,
author = {Ammar, Abdallah and Giner, Emmanuel and Scemama, Anthony},
title = {{Optimization of Large Determinant Expansions in Quantum Monte Carlo}},
journal = {J. Chem. Theory Comput.},
volume = {18},
number = {9},
pages = {5325--5336},
year = {2022},
month = sep,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.2c00556}
}
@article{Monino_2022,
author = {Monino, Enzo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
title = {{Reference Energies for Cyclobutadiene: Automerization and Excited States}},
journal = {J. Phys. Chem. A},
volume = {126},
number = {28},
pages = {4664--4679},
year = {2022},
month = jul,
issn = {1089-5639},
publisher = {American Chemical Society},
doi = {10.1021/acs.jpca.2c02480}
}
@article{Cuzzocrea_2022,
author = {Cuzzocrea, Alice and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
title = {{Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes}},
journal = {J. Chem. Theory Comput.},
volume = {18},
number = {2},
pages = {1089--1095},
year = {2022},
month = feb,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.1c01162}
}
@article{Damour_2021,
author = {Damour, Yann and V{\'{e}}ril, Micka{\"{e}}l and Kossoski, F{\'{a}}bris and Caffarel, Michel and Jacquemin, Denis and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
title = {{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}},
journal = {J. Chem. Phys.},
volume = {155},
number = {13},
year = {2021},
month = oct,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0065314}
}
@article{Veril_2021,
author = {V{\'{e}}ril, Micka{\"{e}}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
title = {{QUESTDB: A database of highly accurate excitation energies for the electronic structure community}},
journal = {WIREs Comput. Mol. Sci.},
volume = {11},
number = {5},
pages = {e1517},
year = {2021},
month = sep,
issn = {1759-0876},
publisher = {John Wiley {\&} Sons, Ltd},
doi = {10.1002/wcms.1517}
}
@article{Kossoski_2021,
author = {Kossoski, F{\'{a}}bris and Marie, Antoine and Scemama, Anthony and Caffarel, Michel and Loos, Pierre-Fran{\c{c}}ois},
title = {{Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster}},
journal = {J. Chem. Theory Comput.},
volume = {17},