Forte
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Contents:
Overview
Tutorials
HOWTOs
Full configuration interaction
ACI: Adaptive Configuration Interaction
MCSCF: Multi-Configuration Self-Consistent Field
Driven Similarity Renormalization Group
Active Space Embedding Theory
Atomic Valence Active Space (AVAS)
Plotting MOs
Forte Python API Tutorial (NEW)
Programmer’s Manual
Forte’s Python API
List of Forte options
Forte
HOWTOs
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HOWTOs
Full configuration interaction
Running the test cases
ACI: Adaptive Configuration Interaction
Theory
A Few Practical Notes
A First Example
Computing Excited States with ACI
ACI Options
MCSCF: Multi-Configuration Self-Consistent Field
Theory
Implementation
Input Example
Options
Driven Similarity Renormalization Group
Basics of DSRG
Theoretical Variants and Technical Details
Density Fitted (DF) and Cholesky Decomposition (CD) Implementations
MR-DSRG Approaches for Excited States
TODOs
A Complete List of DSRG Teset Cases
References
Active Space Embedding Theory
Simple active space frozen-orbital embedding
Atomic Valence Active Space (AVAS)
Overview
Input example
Defining the molecular plane for π orbitals
Systems with multiple π systems
Options
Citation Reference
Plotting MOs
Generating cube files
Reading, manipulating, and saving cube files
Plotting cube files
Generating cube files
Forte Python API Tutorial (NEW)
Creating the input node
Hartree–Fock theory
FCI and CASCI
Read the Docs
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