A friendly programming environment for wave function methods in quantum chemistry developed at @LCPQ_UMR5626 and @LCT_UMR7616 #compchem
Toulouse, France
Joined January 2019
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Quantum Package retweeted
New Selected CI development implemented in @quantum_package We can now deal with resonances using a complex absorbing potential thanks to Yann Damour, @scemama666 and @FKossoski hard work! @pterosor @LCPQ_UMR5626 #compchem
[2407.08576] Selected Configuration Interaction for Resonances #compchem arxiv.org/abs/2407.08576
Implemented in @quantum_package !!
Detailed analysis of the transcorrelated CIPSI algorithm implemented in @quantum_package and how it compresses the CI expansion by Abdallah Ammar, @scemama666 and Emmanuel Giner. @LCPQ_UMR5626 @LCT_UMR7616 @pterosor @trex_eu #compchem
Quantum Package retweeted
@FKossoski latest piece of work on the extension of hierarchy CI for radicals and excited states, with an additional study of excited states with seniority-based CI! Implemented in @quantum_package @LCPQ_UMR5626 @pterosor #compchem #theochem
[2308.14618] Seniority and Hierarchy Configuration Interaction for Radicals and Excited States #compchem arxiv.org/abs/2308.14618
Quantum Package retweeted
Our latest developments on the computation of dipole and transition moments in selected CI is now published and implemented in @quantum_package ! Well done Yann! @pterosor @LCPQ_UMR5626 @CeisamLab @scemama666 @michelcaffarel @FKossoski
Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality pubs.acs.org/doi/10.1021/acs…
New features available in @quantum_package
Thanks to these reference values, we're now able to gauge high-order CC calculations.
Everything implemented in @quantum_package #opensource github.com/QuantumPackage/qp…
Quantum Package retweeted
New #preprint from @FKossoski today on arXiv presenting a new systematically improvable route for excited-state calculations ⚡️state-specific CI 🌩️ #compchem #theochem @pterosor @LCPQ_UMR5626 @quantum_package
[2211.03048] State-Specific Configuration Interaction for Excited States #compchem arxiv.org/abs/2211.03048
Quantum Package retweeted
🦖New @pterosor research available with implementation in @quantum_package 🦕 #compchem #theochem @LCPQ_UMR5626
Yann Damour's paper (and co) showing how to calculate ground- and excited-state dipoles (and oscillator strengths) using selected CI is finally out! @pterosor @scemama666 @michelcaffarel @FKossoski @CeisamLab @LCPQ_UMR5626 #compchem #theochem
Quantum Package retweeted
Presentation of the QUEST database of accurate excitation energies by Denis Jacquemin @CeisamLab @quantum_package @pterosor lcpq.github.io/QUESTDB_websi…
Nice highlight of @quantum_package by @PiecuchPiotr at #WATOC2020 doing externally corrected coupled cluster! #compchem #theochem
New methods implemented in @quantum_package !!
Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree pubs.acs.org/doi/10.1021/acs… #compchem @pterosor @quantum_package @FKossoski @LCPQ_UMR5626
Pushing the limits in term of accuracy for the calculation of excited states with @quantum_package @LCPQ_UMR5626
CT8: Chimie quantique et modélisation moléculaire - calculs de référence pour la photochimie avec @quantum_package by @scemama666 et @TitouLoos @pterosor @trex_eu
Of course, implemented in @quantum_package !!
[2203.06154] Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree #compchem arxiv.org/abs/2203.06154
Quantum Package retweeted
- 🦖Tomorrow on @arXiv 🦕- Fabris Kossoski et al. introduce hierarchy CI, a novel partitioning of the Hilbert space where excitation degree and seniority number are combined in a single hierarchy parameter! Stay tune for more... #compchem #theochem @quantum_package @pterosor
Quantum Package retweeted
Diata Traore will discuss the application of the basis-set correction method to molecular properties (here: dipole moment).
#GDRNBODY @GDR_NBODY
Quantum Package retweeted
[2111.09640] Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes #compchem arxiv.org/abs/2111.09640
Quantum Package retweeted
The final version of our JCP paper on the CIPSI-driven CC(P;Q) theory, authored by @KGururangan, @edeustuas, Jun Shen, and me, is available online: doi.org/10.1063/5.0064400. We thank @TitouLoos and Anthony Scemama for useful discussions about @quantum_package. @MSUNatSci @MSUChem
Quantum Package retweeted
.@scemama666 is our first #speaker for the TREX Build-system Hackathon event. He is the primary developer of QMC=Chem & one of our project's principal authors of the #Quantum Package #wave function methods code.
Get in touch with Anthony, register here bit.ly/3mvLIY6
New research performed with @quantum_package @LCPQ_UMR5626 @scemama666 @MikaVeril @TitouLoos @CeisamLab
[2108.00321] Accurate full configuration interaction correlation energy estimates for five- and six-membered rings #compchem arxiv.org/abs/2108.00321
Quantum Package retweeted
Thank you @TitouLoos and @quantum_package for publicizing our work on the CIPSI-driven CC(P;Q) arxiv.org/abs/2107.10994. In addition to its own merit, CIPSI available in Quantum Package can help CC (see, also, our recent JCTC work doi.org/10.1021/acs.jctc.1c0…,
arxiv.org/abs/2102.10143)
New preprint by the group of @PiecuchPiotr using @quantum_package to perform CIPSI calculations coupled with the moment expansion method. #compchem