Dear Psi-k Community,

The team @ RDMChem hopes that you are doing well during these challenging times. 

Today we are excited to announce the launch of the 2021 Edition of the Quantum Chemistry Package for Maple 2021!

The Maple Quantum Chemistry Package 2021 provides a powerful, parallel platform for quantum chemistry calculations that directly integrates as an add-on package into the Maple 2021 environment. It is optimized for both research as well as education. The Add-on Package (also known as Toolbox) includes density functional theory and wave function methods as well as advanced two-electron reduced density matrix (2-RDM) theories. It is available on Windows, MacOS, and Linux. Highlights of the Add-on Package include:

• Density functional and ab initio methods
• State-of-the-art 2-RDM methods
• Excited-state spectra and properties
• Publication-quality plots and animations
• 5000+ Maple commands
• Key algorithms coded in fast C and Fortran
• Worksheet, command-line, and applet interfaces
• Help pages with examples and tutorials
• Curricula and lessons for chemistry and physics

Maple 2021 is a leading scientific environment for mathematics, engineering, and science—and now chemistry. Students can purchase the Quantum Chemistry Toolbox 2021 Student Edition for less than a paperback textbook.

The 2021 Package has significant new features and enhancements:

• Anti-Hermitian contracted Schrödinger (ACSE) equation for ground and excited states
• New command for error mitigating 2-RDMs for quantum computing
• Arbitrary MOs and active spaces in MO integrals
• Addition of 26 effective core potential (ECP) basis sets
• Time-saving keyword for mixed basis sets
• Customizable colors in density plots
• Improved interactive Maplet interface
• New lesson on the harmonic oscillator
• Enhancements throughout the package

With the Package, you can use the following electronic structure methods for molecular electronic states:

• Variational 2-RDM Method (V2RDM)
• Parametric 2-RDM Method (P2RDM)
• Anti-Hermitian Contracted Schrödinger Equation (ACSE)
• Density Functional Theory (DFT)
• 2nd-order Many-body Perturbation Theory (MP2)
• Full Configuration Interaction (FCI)
• Complete-Active-Space CI
• Complete-Active-Space SCF
• Coupled Cluster Methods (MacOS/Linux only)
• Time-dependent DFT
• Tamm-Dancoff Approximation DFT
• Hartree-Fock (HF) Theory
• Time-dependent HF
• Configuration Interaction Singles

The RDM techniques, which are unique to the Package, are well-suited for strongly correlated molecules where they can accurately describe quantum effects that are difficult to treat by conventional methods.

Molecules and their properties can be readily visualized directly with built-in plots and data including:

• 3D Plots of Molecules
• 3D Density Plots
• 3D Molecular Orbital Plots
• 3D Dipole Moment Plots
• 3D Population Plots
• 3D Vibrational Mode Animations
• 3D Transition Dipole Moment Plots
• 3D Natural Transition Orbital Plots
• 2D Skeletal Structure Plots
• Excited-state Spectra Plots
• Molecular Orbital Energy Plots
• Natural Orbital Occupation Plots
• Molecular Geometries
• Molecular Dictionary

The Package can be used from the following Maple interfaces:

• Worksheet interface
• Document interface
• Command-line interface
• Maple Applet (Maplet) interface

The worksheet and document interfaces allow users to perform computations in a notebook environment with a mixture of computations, headers and text, plots, animations, and pictures. The command-line interface provides a powerful scripting environment for the most demanding computations on a workstation or cluster. Plus there is a Maple applet (Maplet) interface for rapid definition, computation, and analysis of molecules and their properties

Lessons and curricula in chemistry and physics are directly integrated into the QuantumChemistry package. Complete computational curricula are built-in for chemistry and physics courses:

• Introductory chemistry and physics
• Physical chemistry (quantum mechanics)
• Quantum mechanics (physics)
• Physical chemistry (statistical thermodynamics)
• Statistical mechanics (physics)
• Computational chemistry and physics
• Graduate-level chemistry and physics

The lessons and curricula, which can be directly imported as worksheets from the help pages of the package, employ advanced features of the package to facilitate the learning and understanding of both introductory and advanced concepts in chemistry and physics. They can be used in course lectures, labs, or homework assignments.

For more information, please visit us at

http://www.rdmchem.com

We hope that you will enjoy using QCP 2021 in your research and teaching!

Stay safe and well!

Best wishes,

Team @ RDMChem

April 7, 2021