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About MOLCAS: A Program Package For Computational Chemistry
This document provides an overview of the MOLCAS program package, which is used for computational chemistry calculations. MOLCAS contains several modern quantum chemistry methods for studying electronic structure in ground and excited states. It is especially suited for systems with complex electronic structures. The document describes the quantum chemistry methods in MOLCAS, including Hartree-Fock, density functional theory, coupled cluster, and multiconfigurational approaches. It also discusses how MOLCAS can model macromolecular environments and crystalline materials.
Detailed Information
| Author: | ['Kasmui Unnes'] |
|---|---|
| Publication Year: | 2021 |
| Pages: | 18 |
| Language: | English |
| Format: | |
| Price: | FREE |
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