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Issues: pyscf/pyscf

Features requests tracking
#1371 opened Aug 17, 2022 by sunqm
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Documentation request tracking
#1862 opened Sep 13, 2023 by sunqm
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281 Open 1,052 Closed
281 Open 1,052 Closed
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Issues list

gto_evaluate for spinor basis
#2239 opened May 31, 2024 by juanjoaucar
GDF is running on single thread only.
#2237 opened May 31, 2024 by JangidBhavnesh
Density fitting with range separated functional ωB97X fails with HDF IO error.
#2236 opened May 31, 2024 by awvwgk
Evaluating the energy of a Slater determinant
#2234 opened May 30, 2024 by Exferro
1
Inconsistent Default Units and Lack of Specification in Examples
#2233 opened May 29, 2024 by jfreeze95
Parallel Processing in Multicollinear SCF
#2232 opened May 28, 2024 by Shunsum
Increase the density of DFT grids
#2229 opened May 24, 2024 by sunqm Release 2.7
10
CCSD molden file making
#2225 opened May 24, 2024 by sehun1618
5
periodic interaction 1D materials
#2224 opened May 23, 2024 by simonganne01
7
Some classmethods defined elsewhere cannot be called normally
#2223 opened May 23, 2024 by Shunsum
1
1eX2C with Density Fitting
#2222 opened May 22, 2024 by kshitij-05
Energy of AVAS MOs
#2220 opened May 22, 2024 by rw1511
2
CASCI in PBC system
#2219 opened May 21, 2024 by emamars95
6
Interface to the PyFraME package for Polarizable Embedding
#2214 opened May 16, 2024 by JonasProg
2
X2C numerical instability
#2209 opened May 9, 2024 by penglinq
5
MCSCF example nosymhf_then_symmcasscf fails
#2207 opened May 6, 2024 by hebrewsnabla
@hebrewsnabla
Unreproducible and likely wrong total energies with SFX2C PBC
#2203 opened May 4, 2024 by pavel-po
spin samples cannot be changed in DKS using multicollinear approach
#2202 opened May 4, 2024 by Haskiy
1
Very strange bug when pyscf deal with ANO-like full segmented basis in DFT calculation
#2201 opened May 4, 2024 by chrinide
@sunqm
Hessian method is not found in SCF modules
#2200 opened May 3, 2024 by wxj6000
PBC DFT gives inconsistent occupations / energies in larger k-meshes
#2199 opened May 3, 2024 by adamskij14
CC density matrices in AO and MO question
#2193 opened May 1, 2024 by d0d00
1
Question about Becke grid partition code
#2190 opened Apr 27, 2024 by UpanJC
2
ValueError in SCF calculation when molecule is far from the coordinate center
#2189 opened Apr 26, 2024 by RealUranar
2
FCI Floating point exception 2.5.0
#2184 opened Apr 25, 2024 by FedeRoxx
1
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