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
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…
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…
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
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
Quantum Package retweeted
Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster pubs.acs.org/doi/10.1021/acs… #compchem @quantum_package @scemama666 @LCPQ_UMR5626 @pterosor
Quantum Package retweeted
Thanks for tweeting about this article! The CIPSI implementation in @quantum_package is fantastic and has greatly contributed to the research reported in doi.org/10.1021/acs.jctc.1c0…, both in illustrating the theorems about the ec-CC formalism and in developing the CIPSI-driven ec-CC.
Quantum Package retweeted
Forthcoming revolution will unveil the secrets of matter | CNRS News #compchem @trex_eu @LCPQ_UMR5626 @quantum_package news.cnrs.fr/articles/forthc…
Quantum Package retweeted
Are you interested in puzzling relationships between CC & CI? If you are, and if you'd like to learn about an externally corrected CC method driven by CIPSI, please check arxiv.org/abs/2102.10143. We thank the JCTC Editors for accepting our paper and reviewers for useful remarks.
Quantum Package retweeted
For the international students who might be interested to study in Toulouse (France) and follow up with a PhD, this might be of interest: nanox-toulouse.fr/education/… #compchem
Quantum Package retweeted
Looking for a graduate student (MSc or PhD) to join our group. You will have the opportunity to contribute to the development of our ΔNO method for excited states and large molecules, and our new open source package AMPED. DM me or see...(1/2)
Quantum Package retweeted
I should have mentioned: wave functions made possible by @quantum_package and viewers like you