PCMSolver
v1.2.1
Table of Contents
PCMSolver Users’ Manual
Building the module
Input description
Input parameters
Interfacing a QM program and PCMSolver
Interfacing with a Fortran host
Interfacing with a C host
Publications
PCMSolver Programmers’ Manual
Classes and functions reference
References
PCMSolver
Docs
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PCMSolver Users’ Manual
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PCMSolver Users’ Manual
¶
Building the module
Prerequisites and dependencies
Compilers
Libraries and toolchain programs
Configuration
Getting Boost
Advanced configuration options
Build and test
Input description
Input style
Input parameters
Top section keywords
Cavity section keywords
Medium section keywords
Green section keywords
Molecule section keywords
ChargeDistribution section keywords
Available radii
Available solvents
Interfacing a QM program and PCMSolver
For the impatients: tl;dr
How PCMSolver handles potentials and charges: surface functions
What you should care about: API functions
Host input forwarding
Internal details of the API
Interfacing with a Fortran host
Interfacing with a C host
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v: v1.2.1
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