Difference between revisions of "CamCASP"
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| + | [[ Anthony & Alston ]] => [[ CamCASP ]] |
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| + | CamCASP is a suite of programs designed to calculate interaction energies |
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| − | * [[ Rotating integrals ]] |
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| + | between pairs of molecules, molecular properties (multipoles and |
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| + | frequency-dependent polarizabilities) in single-site and distributed form, |
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| + | and thence to construct atom--atom potentials. |
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| + | |||
| + | Here's a partial list of the capabilities of the program: |
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| + | # Interaction energies of dimers using SAPT(DFT) --- a symmetry-adapted perturbation theory based on density functional theory and time-dependent density functional theory. |
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| + | # Molecular properties: |
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| + | ## Distributed multipole moments |
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| + | ## Distributed frequency-dependent polarizabilities |
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| + | ## Point-to-point frequency-dependent polarizabilities |
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| + | ## Distributed dispersion models |
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| + | # Energy scans |
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| + | # Atom--atom potentials |
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| + | |||
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* [[ CamCASP/How-To ]] |
* [[ CamCASP/How-To ]] |
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| − | * [[ CamCASP/ |
+ | * [[ CamCASP/Notes | Notes on use of CamCASP ]] |
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| + | * [[ CamCASP/Bugs | CamCASP Bugs ]] |
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* [[ Known Bugs ]] |
* [[ Known Bugs ]] |
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| − | * [[ CamCASP/ToDo ]] |
+ | * [[ CamCASP/ToDo | CamCASP To-Do list ]] |
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| + | * [[ CamCASP/Programming | Programming ]] |
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| + | |||
| + | * [[ CamCASP/Compilation | Compilation ]] |
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| + | |||
| + | * [[ CamCASP/Numerical | Numerical Issues ]] |
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| + | * [[ CamCASP/Releases | Releases and Branches ]] |
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| + | * [[ CamCASP/PFIT | PFIT ]] |
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| + | * [[ CamCASP/BasisSets | Basis Sets ]] |
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| + | |||
| + | * [[ CamCASP/Interfaces | Interfaces ]] |
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Latest revision as of 11:14, 1 December 2011
CamCASP is a suite of programs designed to calculate interaction energies between pairs of molecules, molecular properties (multipoles and frequency-dependent polarizabilities) in single-site and distributed form, and thence to construct atom--atom potentials.
Here's a partial list of the capabilities of the program:
- Interaction energies of dimers using SAPT(DFT) --- a symmetry-adapted perturbation theory based on density functional theory and time-dependent density functional theory.
- Molecular properties:
- Distributed multipole moments
- Distributed frequency-dependent polarizabilities
- Point-to-point frequency-dependent polarizabilities
- Distributed dispersion models
- Energy scans
- Atom--atom potentials