Differences between revisions 3 and 4
 ⇤ ← Revision 3 as of 2021-03-26 17:26:20 → Size: 0 Editor: bsw388 Comment: ← Revision 4 as of 2021-03-26 17:27:48 → ⇥ Size: 6076 Editor: bsw388 Comment: Deletions are marked like this. Additions are marked like this. Line 1: Line 1: ## page was renamed from AJMGrpOnly/camcasp/start## page was renamed from ajm/camcasp/start## page was renamed from ajmcamcaspstart#acl +All:read apw185:read,write,delete Known:read All:<>Navigation:  * [[https://wiki.ph.qmul.ac.uk/ccmmp/ajm|AJM Main]] (may not be accessible without credential checks)== CamCASP ==Authors:   * [[https://www.qmul.ac.uk/spa/people/academics/profiles/ajmisquitta.html|Alston J. Misquitta]] (Queen Mary), and   * [[https://www.ch.cam.ac.uk/person/ajs1|Anthony J. Stone]] (Cambridge)The code also has parts written by others. In particular we use the GAMINT module from the GAMESS(US) code. This was provided to us by Wojtek Cencek (then at the University of Delaware). Other modules were based on parts of very early versions of the SAPT(DFT) code in [[http://www.physics.udel.edu/~szalewic/SAPT/|SAPT2016]], but this code is very different from CamCASP and has evolved considerably. === What is CamCASP? ==={{{#!wiki importantImportantThe CamCASP program is in a state of transition to a GitLab page. Earlier versions of the code can be [[http://www-stone.ch.cam.ac.uk/programs.html|obtained through this page.]] Here you will find information about how to use the code. Over the last few years we have been writing many detailed tutorials on CamCASP and related codes like [[http://www-stone.ch.cam.ac.uk/programs.html|Orient]]. As these are research codes, it can sometimes be difficult to use them. Here is where the tutorials on these pages may help.}}}CamCASP focuses on [[ajm/teaching/intermolecular-interactions|intermolecular interactions]]: computational methods, algorithms for molecular properties, and algorithms to help build models from these. These models could then be used in simulations of complex systems using codes such as [[http://openmm.org/|OpenMM]] and, soon (we hope), [[http://tinker-hp.ip2ct.upmc.fr/|Tinker and Tinker-HP]].Some of the capabilities of CamCASP are: 1. Interaction energy calculations using SAPT(DFT). These can be done using a variety of algorithms and kernels. 1. Distributed multipoles: using the GDMA and ISA-DMA algorithms. 1. Distributed frequency-dependent polarizabilities: using the WSM and ISA-Pol algorithms. 1. Distributed dispersion models: using the WSM and ISA-Pol algorithms. 1. Atoms-In-A-Molecule decomposition of a molecular density using the BS-ISA algorithm.  1. Force-field development in combination with the Orient code.These methods all have tutorials below. === User's Guides ===  * [[attachment:camcasp_6_users_guide.pdf|Version 6.0]]  * [[attachment:users_guide_5.8.pdf|Version 5.8]]  * Version 5.9-dev (not fully updated)=== Tutorials ===  * [[ajm/camcasp/potentials|Potential Development]]  * [[ajm/camcasp/charge-transfer|Charge Transfer]]  * [[ajm/camcasp/isa|Iterated stockholder atoms (ISA)]]  * [[ajm/camcasp/multipoles|Multipoles: DMA and ISA]]  * [[ajm/camcasp/multipolesmulfit|Mulfit: Reducing the rank of charge models]]  * [[ajm/camcasp/polarization|Polarization models]]  * [[ajm/camcasp/pols-cn|Distributed molecular properties]]    * [[https://app.ph.qmul.ac.uk/wiki/ajm:camcasp:pols-cn#hetero-dimersdispersion_models|Dispersion models for A..B complexes]]  * [[ajm/camcasp/display|Using the Display module]]  * [[ajm/camcasp/interaction-energy|Interaction energy calculations]]  * [[ajm/camcasp/energy-scan-display|Energy scans for Display]]  * [[ajm/camcasp/energy-scan-module|The ENERGY-SCAN module]]     * [[ajm/camcasp/energy-scan-module/e1-scan-mc-dc|First-order energy scan: MC/DC case]]     * [[ajm/camcasp/energy-scan-module/py2-distovr-isa-example|pyridine dimer : ENERGY-SCAN ISA-based distributed density overlap]]  * [[ajm/camcasp/isa-pol|Distributed polarizabilities using the ISA-Pol algorithm]]  * [[ajm/camcasp/json|JSON]]  * [[ajm/camcasp/ecp|Using CamCASP with ECPs]]  * [[ajm/camcasp/dist-dens-ovr|Distributed density-overlap]]  * [[ajm/camcasp/ionization-potentials|Ionization potentials and the Asymptotic-Correction]]  * [[ajm/camcasp/camcasp-versions|CamCASP version information]]==== The Cluster program ====  * [[ajm/camcasp/using-cluster|Various operations using the Cluster program]]=== Tutorials: Orient ===  * The Orient manual can be found [[http://www-stone.ch.cam.ac.uk/programs.html|on Prof Anthony Stone's website.]] A local copies are available here:    * [[attachment:manual_s.pdf|Version 4.8]]    * [[attachment:manual.pdf|Version 4.9]]  * [[ajm/orient/start|The Orient Program]] (this may not be accessible)  * [[ajm/orient/energy-calculations|Orient: Energy Calculations]]  * [[ajm/orient/display|Orient: Using the Display]]  * [[ajm/orient/compilation-instructions|Orient: Compilation Instructions]]  * [[ajm/orient/virial-coefficients|Second Virial Coefficients]]  * [[ajm/orient/basin-hopping|Basin-Hopping]]  * [[ajm/orient/optimization|Geometry optimization]]  * [[ajm/orient/rotating-data|Rotating (& transferring) data to and from a local-axis frame]]=== Tutorial: OpenMM ===  * [[ajm/camcasp/openmm|OpenMM]]=== Development ===  * [[ajm/camcasp/to-do-list|To-Do list]]  * [[ajm/camcasp/dev|Developers]]  * [[ajm/camcasp/git|The GIT repo]]=== Psi4: Examples ===Here is a list of examples of Psi4 usage.   * [[ajm/camcasp/psi4-example-1|Ar$_2$ interaction energies]]  * [[ajm/camcasp/psi4-midbonds|Using mid-bonds and user-defined basis sets with Psi4]]  * [[ajm/camcasp/psi4-ip-ac-shift|Ionization potential (IP) and AC-shift calculations ]]  * [[ajm/camcasp/psi4-saptdft|SAPT(DFT) calculations with Psi4 1.2x]]Installation and Testing:  * [[ajm/camcasp/psi4-installation|Installing Psi4 from source]]  * [[ajm/camcasp/psi4-testing|Bugs & Testing Psi4]]=== Teaching and Articles ===  * Here are my [[ajm/teaching/electronic-structure|lecture notes and tutorials on electronic structure methods.]]   * Some notes on [[ajm/teaching/intermolecular-interactions|Intermolecular Interactions.]]

• AJM Main (may not be accessible without credential checks)

## CamCASP

Authors:

The code also has parts written by others. In particular we use the GAMINT module from the GAMESS(US) code. This was provided to us by Wojtek Cencek (then at the University of Delaware). Other modules were based on parts of very early versions of the SAPT(DFT) code in SAPT2016, but this code is very different from CamCASP and has evolved considerably.

### What is CamCASP?

Important

The CamCASP program is in a state of transition to a GitLab page. Earlier versions of the code can be obtained through this page. Here you will find information about how to use the code. Over the last few years we have been writing many detailed tutorials on CamCASP and related codes like Orient. As these are research codes, it can sometimes be difficult to use them. Here is where the tutorials on these pages may help.

CamCASP focuses on intermolecular interactions: computational methods, algorithms for molecular properties, and algorithms to help build models from these. These models could then be used in simulations of complex systems using codes such as OpenMM and, soon (we hope), Tinker and Tinker-HP.

Some of the capabilities of CamCASP are:

1. Interaction energy calculations using SAPT(DFT). These can be done using a variety of algorithms and kernels.
2. Distributed multipoles: using the GDMA and ISA-DMA algorithms.
3. Distributed frequency-dependent polarizabilities: using the WSM and ISA-Pol algorithms.
4. Distributed dispersion models: using the WSM and ISA-Pol algorithms.
5. Atoms-In-A-Molecule decomposition of a molecular density using the BS-ISA algorithm.
6. Force-field development in combination with the Orient code.

These methods all have tutorials below.

### User's Guides

• Version 5.9-dev (not fully updated)

### Psi4: Examples

Here is a list of examples of Psi4 usage.

Installation and Testing:

### Teaching and Articles

AJMPublic/camcasp (last edited 2021-04-15 11:50:33 by apw185)