Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …
Molcas quantum chemistry program suite as contained in release version 8. These updates …
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
spring 2020 are described, with a focus on novel functionalities accessible in the stable …
Nearly optimal measurement scheduling for partial tomography of quantum states
Many applications of quantum simulation require one to prepare and then characterize
quantum states by efficiently estimating k-body reduced density matrices (k-RDMs), from …
quantum states by efficiently estimating k-body reduced density matrices (k-RDMs), from …
Multireference methods are realistic and useful tools for modeling catalysis
Highly correlated systems, in particular those that include transition metals, are ubiquitous in
catalysis. The significant static correlation found in such systems is often poorly accounted …
catalysis. The significant static correlation found in such systems is often poorly accounted …
Automated construction of molecular active spaces from atomic valence orbitals
We introduce the atomic valence active space (AVAS), a simple and well-defined automated
technique for constructing active orbital spaces for use in multiconfiguration and …
technique for constructing active orbital spaces for use in multiconfiguration and …
Combining the complete active space self-consistent field method and the full configuration interaction quantum Monte Carlo within a super-CI framework, with …
A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has
been developed and implemented in the Molcas software package. A two-step procedure is …
been developed and implemented in the Molcas software package. A two-step procedure is …
[HTML][HTML] NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive
We present a self-consistent field (SCF) approach within the adaptive derivative-assembled
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …