🔬 PySCF v2.14.0 has been released
The new version substantially expands PySCF’s capabilities for many-body electronic structure, multireference calculations, periodic systems, and relativistic methods.
Main additions:
• Molecular Bethe–Salpeter equation (BSE) calculations, supporting restricted and unrestricted GW references
• New G₀W₀, self-consistent GW, and periodic GW developments, with improved CPU and memory efficiency
• Spin-restricted and unrestricted k-point RPA, including periodic calculations with smeared occupations
• Implementation of the RCCSDT(Q) correction for high-order coupled-cluster calculations
• Spin–orbit-coupling Hamiltonian for GCCSD, together with support for complex GCCSD orbitals
• Analytic CASCI gradients using UHF, RKS, or UKS orbitals
• New MC26 and COF26 on-top functionals
• CABS singles correction and new q-vSZP basis-set/ECP variants
• Self-consistent dipole corrections for slab and two-dimensional periodic systems
• Pipek–Mezey Wannier functions and Wannier interpolation for periodic k-point calculations
Other improvements include:
• Better Windows compatibility
• HOMO–LUMO gap reporting in SCF output
• Configurable ωB97X-D4 parameters
• Improved numerical stability in periodic RPA
• Reduced memory usage in PCM gradients and periodic density fitting
• Corrections affecting X2C, meta-GGA derivatives, UKS Hessians, ghost atoms, and Basis Set Exchange loading
Upgrade with:
📋 Full release notes:
https://github.com/pyscf/pyscf/releases/tag/v2.14.0
📚 Documentation:
https://pyscf.org
📦 PyPI package:
https://pypi.org/project/pyscf/
#PySCF #QuantumChemistry #ComputationalChemistry
The new version substantially expands PySCF’s capabilities for many-body electronic structure, multireference calculations, periodic systems, and relativistic methods.
Main additions:
• Molecular Bethe–Salpeter equation (BSE) calculations, supporting restricted and unrestricted GW references
• New G₀W₀, self-consistent GW, and periodic GW developments, with improved CPU and memory efficiency
• Spin-restricted and unrestricted k-point RPA, including periodic calculations with smeared occupations
• Implementation of the RCCSDT(Q) correction for high-order coupled-cluster calculations
• Spin–orbit-coupling Hamiltonian for GCCSD, together with support for complex GCCSD orbitals
• Analytic CASCI gradients using UHF, RKS, or UKS orbitals
• New MC26 and COF26 on-top functionals
• CABS singles correction and new q-vSZP basis-set/ECP variants
• Self-consistent dipole corrections for slab and two-dimensional periodic systems
• Pipek–Mezey Wannier functions and Wannier interpolation for periodic k-point calculations
Other improvements include:
• Better Windows compatibility
• HOMO–LUMO gap reporting in SCF output
• Configurable ωB97X-D4 parameters
• Improved numerical stability in periodic RPA
• Reduced memory usage in PCM gradients and periodic density fitting
• Corrections affecting X2C, meta-GGA derivatives, UKS Hessians, ghost atoms, and Basis Set Exchange loading
Upgrade with:
pip install --upgrade pyscf📋 Full release notes:
https://github.com/pyscf/pyscf/releases/tag/v2.14.0
📚 Documentation:
https://pyscf.org
📦 PyPI package:
https://pypi.org/project/pyscf/
#PySCF #QuantumChemistry #ComputationalChemistry
GitHub
Release PySCF v2.14.0 release · pyscf/pyscf
Added
Gamma-point G0W0 for GWAC
Bethe-Salpeter equation (BSE) for molecular GW module. Support both spin-restricted and spin-unrestricted.
KRPA/KURPA: new routine for spin-restricted/unrestricted ...
Gamma-point G0W0 for GWAC
Bethe-Salpeter equation (BSE) for molecular GW module. Support both spin-restricted and spin-unrestricted.
KRPA/KURPA: new routine for spin-restricted/unrestricted ...
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Fun Fact of the Day
For 50 electrons distributed among 100 spin orbitals, the full determinant space contains
C(100,50) = 100,891,344,545,564,193,334,812,497,256
determinants, approximately 1.01 × 10²⁹. The corresponding one-particle reduced density matrix contains only 100² = 10,000 elements. That compression is enormous, but the 1RDM alone does not uniquely specify a general interacting wavefunction without an exact density-matrix functional.
For 50 electrons distributed among 100 spin orbitals, the full determinant space contains
C(100,50) = 100,891,344,545,564,193,334,812,497,256
determinants, approximately 1.01 × 10²⁹. The corresponding one-particle reduced density matrix contains only 100² = 10,000 elements. That compression is enormous, but the 1RDM alone does not uniquely specify a general interacting wavefunction without an exact density-matrix functional.
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⚛️ Quantum ESPRESSO 7.6 has been released!
Some notable additions in this release:
• EPW 6.1, including:
GPU offloading via CUDA, OpenACC and OpenMP
Two-level parallelisation using images and pools, on both coarse and fine grids
Support for DFPT+U
Support for LSDA
• NLCC support for norm-conserving pseudopotentials with meta-GGA functionals
• Support for ONCV pseudopotentials with r²SCAN, using a model atomic kinetic-energy density
• New vdW-DF3-mc van der Waals functional, aimed at molecular crystals
• Improvements to
• BEEF-vdW exposed through LibXC as
• Performance optimisation and GPU porting of
• Autoconf now supports out-of-source builds
There are also several bug fixes affecting meta-GGA stresses, Raman coefficients, phonons, TDDFPT restarts, ELF and
🔗 Release notes and download:
https://gitlab.com/QEF/q-e/-/releases/qe-7.6
Some notable additions in this release:
• EPW 6.1, including:
GPU offloading via CUDA, OpenACC and OpenMP
Two-level parallelisation using images and pools, on both coarse and fine grids
Support for DFPT+U
Support for LSDA
• NLCC support for norm-conserving pseudopotentials with meta-GGA functionals
• Support for ONCV pseudopotentials with r²SCAN, using a model atomic kinetic-energy density
• New vdW-DF3-mc van der Waals functional, aimed at molecular crystals
• Improvements to
PP/epsilon and eps_calc, including symmetry and nonlocal-pseudopotential contributions and support for USPP and PAW• BEEF-vdW exposed through LibXC as
BEEF_LXC• Performance optimisation and GPU porting of
lr_addusddens• Autoconf now supports out-of-source builds
There are also several bug fixes affecting meta-GGA stresses, Raman coefficients, phonons, TDDFPT restarts, ELF and
pw2wannier90.🔗 Release notes and download:
https://gitlab.com/QEF/q-e/-/releases/qe-7.6
GitLab
Quantum ESPRESSO v7.6 · QEF - Quantum ESPRESSO Foundation / q-e · GitLab
New in 7.6 version: EPW v6.1 with new features including:...
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xyzrender: Publication-quality molecular graphics.
Render molecular structures as publication-quality SVG, PNG, PDF, and animated GIF from XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, SHELXL, cube files, quantum chemistry input or output — from the command line or from Python/Jupyter.
xyzrender turns molecular structures into clean vector SVG graphics — plus PNG, PDF, and animated GIF — ready for papers, presentations, and supporting information. It reads XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, SHELXL, cube files, and QM input/output files from Gaussian, ORCA, NWChem, Q-Chem, Psi4, MOPAC, GAMESS, Turbomole, and periodic codes (VASP, Quantum ESPRESSO, SIESTA, ABINIT, CP2K). The SVG rendering approach is built on and inspired by xyz2svg (https://github.com/briling/xyz2svg) by Ksenia Briling @briling (https://github.com/briling).
https://github.com/aligfellow/xyzrender
Render molecular structures as publication-quality SVG, PNG, PDF, and animated GIF from XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, SHELXL, cube files, quantum chemistry input or output — from the command line or from Python/Jupyter.
xyzrender turns molecular structures into clean vector SVG graphics — plus PNG, PDF, and animated GIF — ready for papers, presentations, and supporting information. It reads XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, SHELXL, cube files, and QM input/output files from Gaussian, ORCA, NWChem, Q-Chem, Psi4, MOPAC, GAMESS, Turbomole, and periodic codes (VASP, Quantum ESPRESSO, SIESTA, ABINIT, CP2K). The SVG rendering approach is built on and inspired by xyz2svg (https://github.com/briling/xyz2svg) by Ksenia Briling @briling (https://github.com/briling).
https://github.com/aligfellow/xyzrender
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Fun Fact of the Day
One hartree is such a large molecular energy unit that, when expressed as the equivalent thermal scale Eₕ/k_B, it corresponds to approximately
315,775 K.
That does not mean a one-hartree electronic excitation corresponds physically to heating a molecule to 315,775 K; it is simply the temperature for which k_BT equals one hartree. NIST tabulates the hartree–kelvin relationship among its CODATA energy conversions.
For comparison, chemically important energy differences are usually tiny fractions of Eₕ: 1 kcal mol⁻¹ is only about 0.00159 Eₕ.
One hartree is such a large molecular energy unit that, when expressed as the equivalent thermal scale Eₕ/k_B, it corresponds to approximately
315,775 K.
That does not mean a one-hartree electronic excitation corresponds physically to heating a molecule to 315,775 K; it is simply the temperature for which k_BT equals one hartree. NIST tabulates the hartree–kelvin relationship among its CODATA energy conversions.
For comparison, chemically important energy differences are usually tiny fractions of Eₕ: 1 kcal mol⁻¹ is only about 0.00159 Eₕ.
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