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Insights: pyscf/pyscf
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3 Pull requests merged by 3 people
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fix uccsd failing for empty active space
#2453 merged
Oct 19, 2024 -
integral screening for gaunt and breit term
#2437 merged
Oct 19, 2024 -
Fix an error in the BSE interface and add an example
#2469 merged
Oct 19, 2024
2 Pull requests opened by 2 people
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Update 09-band_ase.py
#2466 opened
Oct 16, 2024 -
Improve error message for ao2mo, and other fixes.
#2474 opened
Oct 20, 2024
5 Issues closed by 4 people
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Strange results while generating sigma-profiles for COSMO-RS computations
#2475 closed
Oct 21, 2024 -
Native BSE interface does not work
#2471 closed
Oct 19, 2024 -
Method used to obtain pyscf.pbc.grad.rhf.Gradients
#2467 closed
Oct 16, 2024 -
openMP bug in geometry optimization with geometric
#2448 closed
Oct 15, 2024 -
PBC: Nuclear gradient of total energy with respect to nuclear coordiantes
#2464 closed
Oct 15, 2024
6 Issues opened by 6 people
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Inconsistent Energies with Varying Thread Counts in PySCF
#2476 opened
Oct 21, 2024 -
AttributeError: 'NoneType' object has no attribute '_add_suffix'
#2473 opened
Oct 20, 2024 -
PipekMezey class doesn't seem to pass on mo_coeff
#2472 opened
Oct 19, 2024 -
Issues with Parallel Calculations in PySCF Using mpi4pySCF
#2470 opened
Oct 17, 2024 -
Restarting calculation fails in this case with multigrid
#2468 opened
Oct 17, 2024 -
Can i get transition dipole moment from Delta-SCF with maximium occupation ?
#2465 opened
Oct 15, 2024
10 Unresolved conversations
Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.
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libqcschema: load qcschema json and build scf
#2296 commented on
Oct 20, 2024 • 4 new comments -
Fixes calculating exchange integrals when only_dfj=True, issue #2456
#2457 commented on
Oct 19, 2024 • 1 new comment -
take cell.rcut into account when generating becke grids
#2460 commented on
Oct 19, 2024 • 1 new comment -
Dipole and Transition Dipole Moments
#2104 commented on
Oct 16, 2024 • 0 new comments -
error recovering Fock matrix after COSMO calculation
#2447 commented on
Oct 16, 2024 • 0 new comments -
1D implementation Coulomb cutoff
#2455 commented on
Oct 18, 2024 • 0 new comments -
refactor dfmp2 & rpa
#2418 commented on
Oct 19, 2024 • 0 new comments -
Fix compiling issues. Remove the non-standard ffsll function
#2449 commented on
Oct 20, 2024 • 0 new comments -
Update to libxc 7.0.0
#2458 commented on
Oct 19, 2024 • 0 new comments -
Parity-violation contributions to electronic energy
#2459 commented on
Oct 20, 2024 • 0 new comments