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Chronus Pharmaceuticals quantum software package
Quantum Software Package, supplied by Chronus Pharmaceuticals, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/quantum+software+package/quantum+software+package/pm40305422-737-1-1
Average 90 stars, based on 1 article reviews
quantum software package - by Bioz Stars, 2026-10
90/100 stars

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Article Title: Relativistic CASPT2/RASPT2 Program along with DIRAC Software.
Article Snippet: Exploring electronic states in actinide compounds is a critical aspect of nuclear science.. However, considering relativistic effects and electron correlation in theoretical calculations poses a complex challenge.. To tackle this, we developed the CASPT2/ RASPT2 program along with the DIRAC program, enabling calculations of electron correlation methods using multiconfigurational perturbation theory with various relativistic Hamiltonians.



Article Title: Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory.
Article Snippet: We present a relativistic equation-of-motion coupled-cluster with single and double excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where both scalar relativistic effects and spin−orbit coupling are variationally included at the reference level.. Three different molecular mean-field treatments of relativistic corrections, including the one-electron, Dirac−Coulomb, and Dirac−Coulomb−Breit Hamiltonian, are considered in this work.. Benchmark calculations include atomic excitations and fine-structure splittings arising from spin−orbit coupling.

Article Title: Introduction to Relativistic Electronic Structure Calculations.
Article Snippet: Get e-Alerts A: NEW TOOLS AND METHODS IN EXPERIMENT AND THEORY | April 30, 2025 Introduction to Relativistic Electronic Structure Calculations , and The Journal of Physical Chemistry A Cite this: J. Phys.. Chem.. A 2025, 129, 19, 4301–4312 https://doi.org/10.1021/acs.jpca.5c00859 American Chemical Society Request reuse permissions Cite Share Jump to Donald G. Truhlar* Xiaosong Li* Open PDF Article Views 888 Altmetric Citations Learn about these metrics Published April 30, 2025 5/29/25, 3:55 PM Introduction to Relativistic Electronic Structure Calculations | The Journal of Physical Chemistry A https://pubs.acs.org/doi/10.1021/acs.jpca.5c00859 2/37 It is important to include relativistic effects in electronic structure calculations for many important chemical problems, including heavy-element chemistry, intersystem crossing, and zeroeld splitting

Article Title: Direct Probe of Conical Intersection Photochemistry by Time-Resolved X-ray Magnetic Circular Dichroism.
Article Snippet: The direct probing of photochemical dynamics by detecting the electronic coherence generated during passage through conical intersections is an intriguing challenge.. The weak coherence signal and the difficulty in preparing purely excited wave packets that exclude coherence from other sources make it experimentally challenging.. We propose to use time-resolved X-ray magnetic circular dichroism to probe the wave packet dynamics around the conical intersection.

Article Title: QSym 2 : A Quantum Symbolic Symmetry Analysis Program for Electronic Structure.
Article Snippet: .. The Chronus Quantum Software Package. ..



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