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Single residues of quadratic response functions

enhancement

propertyAddition or modification of a molecular propertyAddition or modification of a molecular property

solverAddition or modification of a solver or the solver infrastructureAddition or modification of a solver or the solver infrastructure

Status: Open.

#230 In berquist/pymolresponse;

· berquist opened on Feb 4, 2026

Spin-orbit corrections to excitation energies

enhancement

wavefunction-reference

Status: Open.

#229 In berquist/pymolresponse;

· berquist opened on Feb 4, 2026

Excited state densities

enhancement

wavefunction-reference

Status: Open.

#228 In berquist/pymolresponse;

· berquist opened on Feb 4, 2026

Remove MO coefficient dependence from <code>occupations_from_pyscf_mol</code>

tech-debt

Status: Open.

#224 In berquist/pymolresponse;

· berquist opened on Feb 2, 2026

Implement quadratic response over arbitrary operators

enhancement

Status: Open.

#222 In berquist/pymolresponse;

· berquist opened on Feb 1, 2026

Add logging

enhancement

Status: Open.

#205 In berquist/pymolresponse;

· berquist opened on Jan 20, 2026

"chore: pixi update" is annoying and probably wrong

Status: Open.

#203 In berquist/pymolresponse;

· berquist opened on Jan 18, 2026

Finish Wigner rule hyperpolarizability over arbitrary frequencies

enhancement

propertyAddition or modification of a molecular propertyAddition or modification of a molecular property

Status: Open.

#197 In berquist/pymolresponse;

· berquist opened on Jan 16, 2026

Allow using MLX instead of NumPy

build

enhancement

Status: Open.

#192 In berquist/pymolresponse;

· berquist opened on Jan 14, 2026

Add finite difference to API

coreCore parts of the package that the reference wavefunctions, solvers, or properties depend onCore parts of the package that the reference wavefunctions, solvers, or properties depend on

solverAddition or modification of a solver or the solver infrastructureAddition or modification of a solver or the solver infrastructure

Status: Open.

#183 In berquist/pymolresponse;

· berquist opened on Jan 9, 2026

Add finite difference for testing using feature API

Status: Open.

#182 In berquist/pymolresponse;

· berquist opened on Jan 9, 2026

Add hardcoded finite difference for testing

Status: Open.

#181 In berquist/pymolresponse;

· berquist opened on Jan 9, 2026