diff --git a/Examples.md b/Examples.md index 4cf749f9..ff050b81 100644 --- a/Examples.md +++ b/Examples.md @@ -1,4 +1,5 @@ - - [Sample input files](Sample) +# EXamples +## [Sample input files](Sample.md) - - [Examples of geometries using symmetry](Geometry-examples) +## [Examples of geometries using symmetry](Geometry-examples.md) diff --git a/Hybrid-Approaches.md b/Hybrid-Approaches.md index be703976..1b185755 100644 --- a/Hybrid-Approaches.md +++ b/Hybrid-Approaches.md @@ -1,25 +1,15 @@ - - [COSMO Solvation Model](COSMO-Solvation-Model) +# Hybrid Approaches - +## [COSMO Solvation Model](COSMO-Solvation-Model.md) - - [SMD Model](SMD-Model) +## [SMD Model](SMD-Model.md) - +## [VEM Model](VEM-Model.md) - - [VEM Model](VEM-Model) +## [Hybrid Calculations with ONIOM](ONIOM.md) - +## [Combined quantum and molecular mechanics (QM/MM)](QMMM.md) - - [Hybrid Calculations with ONIOM](ONIOM) +## [External charges (Bq)](Bq.md) - - - - [Combined quantum and molecular mechanics (QM/MM)](QMMM) - - - - - [External charges (Bq)](Bq) - - - - - [1D-RISM ](1D-RISM) +## [1D-RISM ](1D-RISM.md) diff --git a/Other-Capabilities.md b/Other-Capabilities.md index c8ed229c..fc664aa2 100644 --- a/Other-Capabilities.md +++ b/Other-Capabilities.md @@ -1,7 +1,15 @@ - - [Electron Transfer Calculations](Electron-Transfer) - - [Controlling NWChem with Python](Python) - - [Quantum Computing](Quantum) - - [VSCF](VSCF) - - [Dynamical Nucleation Theory Monte Carlo](DNTMC) - - [Correlation consistent Composite Approach (ccCA)](CCCA_method) - - [Interfaces to Other Programs](Interface) +# Other Capabilities + +## [Electron Transfer Calculations](Electron-Transfer.md) + +## [Controlling NWChem with Python](Python.md) + +## [Quantum Computing](Quantum.md) + +## [VSCF](VSCF.md) + +## [Dynamical Nucleation Theory Monte Carlo](DNTMC.md) + +## [Correlation consistent Composite Approach (ccCA)](CCCA_method.md) + +## [Interfaces to Other Programs](Interface.md) diff --git a/Quantum-Mechanical-Methods.md b/Quantum-Mechanical-Methods.md index 21e79b83..3d582c8d 100644 --- a/Quantum-Mechanical-Methods.md +++ b/Quantum-Mechanical-Methods.md @@ -1,43 +1,43 @@ # Quantum Mechanical Methods -## [Hartree-Fock (HF) Theory](Hartree-Fock-Theory-for-Molecules) +## [Hartree-Fock (HF) Theory](Hartree-Fock-Theory-for-Molecules.md) -## [Density Functional Theory (DFT)](Density-Functional-Theory-for-Molecules) +## [Density Functional Theory (DFT)](Density-Functional-Theory-for-Molecules.md) -## [Excited-State Calculations (CIS, TDHF, TDDFT)](Excited-State-Calculations) +## [Excited-State Calculations (CIS, TDHF, TDDFT)](Excited-State-Calculations.md) -## [Real-time TDDFT](RT-TDDFT) +## [Real-time TDDFT](RT-TDDFT.md) -## [Plane-Wave Density Functional Theory (plane-wave DFT)](Plane-Wave-Density-Functional-Theory) +## [Plane-Wave Density Functional Theory (plane-wave DFT)](Plane-Wave-Density-Functional-Theory.md) -## [Tensor Contraction Engine: CI, MBPT, and CC](TCE) +## [Tensor Contraction Engine: CI, MBPT, and CC](TCE.md) -## [MP2](MP2) +## [MP2](MP2.md) -## [Coupled Cluster Calculations](CCSD) +## [Coupled Cluster Calculations](CCSD.md) -## [Multiconfiguration SCF](Multiconfiguration_SCF) +## [Multiconfiguration SCF](Multiconfiguration_SCF.md) -## [GW calculations](GW) +## [GW calculations](GW.md) diff --git a/Quantum-Molecular-Dynamics.md b/Quantum-Molecular-Dynamics.md index d5051535..d3e859f5 100644 --- a/Quantum-Molecular-Dynamics.md +++ b/Quantum-Molecular-Dynamics.md @@ -1,6 +1,6 @@ # Quantum Molecular Dynamics -## [Plane-Wave Basis](Plane-Wave-Density-Functional-Theory) +## [Plane-Wave Basis](Plane-Wave-Density-Functional-Theory.md) -## [Gaussian Basis AIMD](Gaussian-Basis-AIMD) +## [Gaussian Basis AIMD](Gaussian-Basis-AIMD.md) diff --git a/Supplementary-Information.md b/Supplementary-Information.md index ca296781..f93d84c6 100644 --- a/Supplementary-Information.md +++ b/Supplementary-Information.md @@ -1,5 +1,7 @@ - - [Global Arrays](http://hpc.pnl.gov/globalarrays/) +# Supplementary Information - - [Choosing the right ARMCI library](ARMCI) +## [Global Arrays](http://hpc.pnl.gov/globalarrays/) - - [Software supporting NWChem](Software-supporting-NWChem) +## [Choosing the right ARMCI library](ARMCI.md) + +## [Software supporting NWChem](Software-supporting-NWChem.md)