Quantum Package

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

Implemented in @quantum_package !!

@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

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

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 @pterosor research available with implementation in @quantum_package 🦕 #compchem #theochem @LCPQ_UMR5626

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 !!

Pushing the limits in term of accuracy for the calculation of excited states with @quantum_package @LCPQ_UMR5626

Of course, implemented in @quantum_package !!

- 🦖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

Diata Traore will discuss the application of the basis-set correction method to molecular properties (here: dipole moment). #GDRNBODY @GDR_NBODY

@GDR_NBODY quantumpackage.github.io/qp2/

[2111.09640] Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes #compchem arxiv.org/abs/2111.09640

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

.@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