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12 Open 1 Closed
12 Open 1 Closed
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Issues list

def2-SVP Energy mismatch between MESS and PySCF
#23 opened Dec 5, 2024 by majhas
@FNTwin
Autograd w.r.t. nuclei positions
#22 opened Oct 26, 2024 by Binbose
1
Add SCAN functional
#21 opened Oct 23, 2024 by ESEberhard
1
Integration of EG-XC into Mess
#20 opened Oct 23, 2024 by ESEberhard
9 tasks
1
Implement transformations between spherical and cartesian primitive gaussians
#19 opened Oct 18, 2024 by ESEberhard
1
Interesting functionals to implement
#16 opened Sep 27, 2024 by FNTwin
xcfunctional tests failing following PySCF v2.7.0 release
#12 opened Sep 26, 2024 by hatemhelal
1
Update README.md documentation Improvements or additions to documentation
#9 opened Sep 25, 2024 by FNTwin
Replacement implementation for from_pyquante
#8 opened Sep 25, 2024 by hatemhelal
1
@hatemhelal
Packaging MESS for PyPI and conda
#4 opened Sep 23, 2024 by hatemhelal
@FNTwin
2
Add baseline performance benchmark for basis and Hamiltonian construction tasks
#3 opened Sep 23, 2024 by hatemhelal
@hatemhelal
Basis set orbitals are not linked to atoms in a structure
#2 opened Sep 23, 2024 by hatemhelal
@hatemhelal
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