Top Tweets for #OpenMolCAS
A novel SCF convergence accelerator using subspace gradient-enhanced kriging, namely S-GEK, in the OpenMolcas package, making convergence faster and more robust compared to DIIS and RFO methods. #SCF #SCFConvergence #CompChem #OpenMolcas
https://t.co/tUcvhoRJ6O
Our birthday gift ๐๐๐ป to @RolandLindh: version 2 of the software Molcas and the first edition in which the &Seward module was implemented by Roland ๐ป๐๐ #openmolcas #PQCC24
Beginning of the symposium aimed at looking into the future of Quantum Chemistry and celebrating @RolandLindh 65th birthday ๐๐๐ #caspt2 #compchem #excitedstates #openmolcas
2023 ends with an idea! On 2024 this idea will be fully operational and scalable within the #OpenMolcas Web!
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory | The Journal of Physical Chemistry A https://t.co/46ZIUX1Hrw
https://t.co/iB3hc8M8zD
@faccts_orca @QChemSoftware @PSI_Code @CP2Kproject @daltonprogram #pyscf #OpenMolcas #TURBOMOLE #gamess
Early bird registration deadline March 31 2023.
@icqc2023 is #compchem
Excited states & Chemical reactions
@faccts_orca @QChemSoftware @PSI_Code @CP2Kproject @daltonprogram @DIRACprogram
#pyscf #block #OpenMolcas #TURBOMOLE #gamess #nwchem #ADF @gaussian #VASP #Molpro
@QuantumESPRESSO @crystalsolu
https://t.co/iB3hc8LAK5
More than 2000 commits later... the CASPT2 gradients branch (https://t.co/vKna7EfXJp) is finally merged into master! #OpenMolcas I am so happy ๐
https://t.co/iB3hc8M8zD
June 26 โ July 1 Bratislava SK
What is new in software development, methods development, innovative applications?
@faccts_orca @QChemSoftware @PSI_Code @CP2Kproject @daltonprogram @DIRACprogram
#pyscf #block #OpenMolcas #TURBOMOLE #gamess #nwchem #mrcc
The new regularized CASPT2 approach is available in the master branch of #OpenMolcas! Just write "SIG2 = ..." (or "SIG1 = ...") in the CASPT2 input block and let it regularize ๐
See https://t.co/ZuyiXiGnya for more info โ๏ธ
My PhD supervisor worked in the same software I am working on for my postdoc when I was 7 years old. #OpenMolCAS
๐คDid you miss our presentation at the 10th edition of the #OpenMolcas developers' workshop?
Insightful presentations of @scemama666 & @EPosenitskiy, @trex_eu partners from @CNRS, about #TREXIO file format & library is now available.
Get a copy now ๐https://t.co/mz6rVwkdul
We partnered up with @trex_eu and organise the 10th #OpenMolcas Developers' Workshop, 8-10 June. Registrations for participation and posters are ongoing๐
https://t.co/JM2XSIdeEp
Near future or a far away dream? โฆ@MarkusOppelโฉ in #openmolcas2020 discussing about #openmolcas efficiency running on NECโs SX Aurora #vectorengine Still many challenges ahead.
First e-#OpenMolcas developer Workshop at โฆ@mpifkfโฉ taking off! I will miss the wine but I am sure science it will be as top as always! Thanks to #coronavirus we are more participants than ever. โฆ@limannigโฉ โฆ@RolandLindhโฉ
Don't miss the #OpenMolcas e-workshop organized by @limannig, @RolandLindh and others at @mpifkf. So proud of many former and current @theo_chem contributions: Patrick Zobel, Leon Freitag, @MarkusOppel, Vera Krewald, and Felix Plasser. https://t.co/3oKJQNxMGq
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