pyscf pyscf issues - Githubissues

pyscf / pyscf

Python module for quantum chemistry

Apache License 2.0

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issues

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Optimize nuclear hessian

#2241 sunqm opened 13 hours ago
0
DF dataset naming issue for rsh xc (fix #2236)

#2240 sunqm closed 15 hours ago
0
gto_evaluate for spinor basis

#2239 juanjoaucar opened 1 day ago
1
Update install dependencies

#2238 sunqm closed 16 hours ago
0
GDF is running on single thread only.

#2237 JangidBhavnesh opened 1 day ago
2
Density fitting with range separated functional ωB97X fails with HDF IO error.

#2236 awvwgk closed 15 hours ago
0
Convention of ipccsd and eaccsd results

#2235 rhkim79 closed 1 day ago
1
Evaluating the energy of a Slater determinant

#2234 Exferro opened 3 days ago
1
Inconsistent Default Units and Lack of Specification in Examples

#2233 jfreeze95 opened 3 days ago
0
Parallel Processing in Multicollinear SCF

#2232 Shunsum opened 5 days ago
1
Release 2.6

#2231 sunqm closed 14 hours ago
0
remove some traces of unicode (py2) and some unused imports

#2230 fchapoton closed 6 days ago
0
Increase the density of DFT grids

#2229 sunqm opened 1 week ago
10
change default basis linear dependence threshold

#2228 wxj6000 opened 1 week ago
1
How to save the molecular structure optimized with pyscf？

#2227 LijieZhong closed 5 days ago
3
Fix an import issue for X2C_KS (issue #2223)

#2226 sunqm closed 16 hours ago
0
CCSD molden file making

#2225 sehun1618 opened 1 week ago
5
periodic interaction 1D materials

#2224 simonganne01 opened 1 week ago
7
Some classmethods defined elsewhere cannot be called normally

#2223 Shunsum opened 1 week ago
1
1eX2C with Density Fitting

#2222 kshitij-05 opened 1 week ago
1
Difference in cc-pvdz from Basis Set Exchange vs pyscf

#2221 lukas-weber closed 1 week ago
2
Energy of AVAS MOs

#2220 rw1511 opened 1 week ago
2
CASCI in PBC system

#2219 emamars95 opened 1 week ago
6
allow passing in options when creating HDF5 files

#2218 chillenb opened 2 weeks ago
6
Fix frozen for FNO

#2217 hongzhouye closed 15 hours ago
2
Population analysis for KSCF

#2216 hongzhouye opened 2 weeks ago
0
The spin_samples attribute for DKS

#2215 sunqm closed 15 hours ago
0
Interface to the PyFraME package for Polarizable Embedding

#2214 JonasProg opened 2 weeks ago
2
Evaluate (|r dot nabla|) with pyscf.gto.moleintor.getints

#2213 suyupilemao closed 2 weeks ago
1
Second-order SCF solver and customized Hamiltonian

#2212 xzbian closed 2 weeks ago
0
Custom hybrid functional using define_xc()

#2211 KirillKulaev closed 2 weeks ago
1
Restore functionality for CDFT example

#2210 scohenjanes5 closed 1 week ago
0
X2C numerical instability

#2209 penglinq opened 3 weeks ago
5
M3SOSCF Implementation

#2208 LinusBDittmer closed 2 weeks ago
2
MCSCF example nosymhf_then_symmcasscf fails

#2207 hebrewsnabla opened 3 weeks ago
0
M3SOSCF Implementation

#2206 LinusBDittmer closed 3 weeks ago
4
Density fitting performance optimization (re issue #1915)

#2205 chillenb closed 1 week ago
2
improve the consistency in DF modules

#2204 wxj6000 closed 2 weeks ago
0
Unreproducible and likely wrong total energies with SFX2C PBC

#2203 pavel-po opened 4 weeks ago
0
spin samples cannot be changed in DKS using multicollinear approach

#2202 Haskiy closed 15 hours ago
0
Very strange bug when pyscf deal with ANO-like full segmented basis in DFT calculation

#2201 chrinide opened 4 weeks ago
0
Hessian method is not found in SCF modules

#2200 wxj6000 opened 4 weeks ago
0
PBC DFT gives inconsistent occupations / energies in larger k-meshes

#2199 adamskij14 opened 4 weeks ago
0
fix an issue in unit tests for dftd3 and dftd4

#2198 wxj6000 closed 4 weeks ago
1
Support for Calculating Surface Area Using Implicit Solvation Models in PySCF

#2197 ORCAaAaA-ui closed 3 weeks ago
2
DFT-D3/D4 gradient tests fail on CI (except aarch64 and macos)

#2196 mkrompiec closed 4 weeks ago
1
Run CASCI and CASSCF without symmetry if symmetry is C1

#2195 mkrompiec closed 4 weeks ago
0
Inconsistent treatment of C1 symmetry in CASCI interface

#2194 mkrompiec closed 4 weeks ago
0
CC density matrices in AO and MO

#2193 d0d00 opened 1 month ago
1
move auxbasis_response out of __init__

#2192 wxj6000 closed 4 weeks ago
1