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Migrate hyperpolarizability implementations from tests

enhancement

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

Status: Open.

#170 In berquist/pymolresponse;

· berquist opened on Jan 3, 2026

Implement unrestricted RPA for diagonalization

enhancement

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

Status: Open.

#166 In berquist/pymolresponse;

· berquist opened on Dec 26, 2025

Implement unrestricted TDA for diagonalization

enhancement

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

Status: Open.

#165 In berquist/pymolresponse;

· berquist opened on Dec 26, 2025

Create and publish conda package

build

Status: Open.

#161 In berquist/pymolresponse;

· berquist opened on Dec 21, 2025

Allow using Jax instead of NumPy

build

enhancement

Status: Open.

#140 In berquist/pymolresponse;

· berquist opened on Dec 19, 2025

Allow using CuPy instead of NumPy

build

enhancement

Status: Open.

#139 In berquist/pymolresponse;

· berquist opened on Dec 19, 2025

Dependency Dashboard

Status: Open.

#53 In berquist/pymolresponse;

· renovate opened on Mar 21, 2024

Implement second-order polarization propagator

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

enhancement

Status: Open.

#12 In berquist/pymolresponse;

· berquist opened on Feb 23, 2021

Implement support for GIAOs

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

enhancement

Status: Open.

#11 In berquist/pymolresponse;

· berquist opened on Feb 23, 2021

Implement RMP2 polarizability

enhancement

wavefunction-reference

Status: Open.

#10 In berquist/pymolresponse;

· berquist opened on Feb 23, 2021

Implement RCIS polarizability

enhancement

wavefunction-reference

Status: Open.

#9 In berquist/pymolresponse;

· berquist opened on Feb 23, 2021

Implement explicit ROHF Hessian construction

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

enhancement

Status: Open.

#8 In berquist/pymolresponse;

· berquist opened on Feb 23, 2021