MAPLE User Guide
General Introduction
What can MAPLE do for you? What capabilities does it provide?
What is the format of the input file?
Function
Solvant
Provides solvent-phase simulation by adding implicit or explicit solvation.
Constrain
Controls molecular geometry by fixing selected atoms or internal coordinates.
Task
Single-Point Energy
Computes the electronic energy on a given molecular geometry.
I. Input Parameters
II. Output File
Optimization
Helps you relax an initial molecular structure and obtain an optimized geometry at a stationary point on the potential energy surface
I. Input Parameters
I. Adjustable Parameters
I. Adjustable Parameters
II. Output File Contents
Transition State Search
Helps you track down reaction transition states by locating first-order saddle points on the potential energy surface.
I. Input Parameters
I. Adjustable Parameters
II. Output File
I. Adjustable Parameters
II. Output File
I. Adjustable Parameters
II. Output File
II. Input Structure Requirements
Scan (Constrained PES Scan)
Lets you sweep selected bonds, angles, or dihedrals and build a relaxed potential-energy map along your chosen coordinates
I. Input Parameters
I. Adjustable Parameters
I. Adjustable Parameters
II. Output File Contents
Frequency (Vibrational Analysis & Thermochemistry)
Lets you check your structure, inspect vibrational modes (including imaginary ones), and get ZPE plus full temperature- and pressure-dependent thermochemical corrections in one go
I. Input Parameters
II. Output File Contents
IRC (Intrinsic Reaction Coordinate)
Lets you start from a transition state and follow the intrinsic reaction path downhill, mapping how reactants turn into products.
I. Input Parameters
I. Adjustable Parameters
II. Output File Contents