Quantum Package @quantum_package
A friendly programming environment for wave function methods in quantum chemistry developed at @LCPQ_UMR5626 and @LCT_UMR7616 #compchem quantumpackage.github.io/qp2/ 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
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 https://t.co/E5JSRdDuPq
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Implemented in @quantum_package !!
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
@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 https://t.co/DG5Fwo8eia
Quantum Package retweeted
Meta-GGA functionals turned out to be a nice application. Now I understand why meta-GGAs often fail to converge with small numerical basis sets, and also succeed in showing that at the end it does not matter basis you use since they will all converge to the same solution!
Quantum Package retweeted
After many years of effort, I was finally able to write up the use of Hermite interpolating polynomials in finite element calculations with HelFEM. The problem always was to find something to write about on them. arxiv.org/abs/2302.00440
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
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
New features available in @quantum_package
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
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 https://t.co/fZFNrnIQzI
Quantum Package retweeted
🦖New @pterosor research available with implementation in @quantum_package 🦕 #compchem #theochem @LCPQ_UMR5626
🦖New @pterosor research available with implementation in @quantum_package 🦕 #compchem #theochem @LCPQ_UMR5626
Quantum Package retweeted
Presentation of the QUEST database of accurate excitation energies by Denis Jacquemin @CeisamLab @quantum_package @pterosor lcpq.github.io/QUESTDB_websit…
Nice highlight of @quantum_package by @PiecuchPiotr at #WATOC2020 doing externally corrected coupled cluster! #compchem #theochem
New methods implemented in @quantum_package !!
New methods implemented in @quantum_package !!
Pushing the limits in term of accuracy for the calculation of excited states with @quantum_package @LCPQ_UMR5626
Pushing the limits in term of accuracy for the calculation of excited states with @quantum_package @LCPQ_UMR5626
Of course, implemented in @quantum_package !!
Of course, implemented in @quantum_package !!
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
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/10.1063/5.0064…. 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
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