DMol

7       Command Summary--Standalone Mode

The .input file is a simplified command input file that consists of keywords followed by values (real, integer, or character). These keywords specify flags for the calculation, such as the type of basis set or the maximum number of self-consistent iterations to be employed.

A summary of the possible keywords appears here, along with a very brief description of their functions. Detailed descriptions of each keyword appear in Appendix E of this guide. How to set up and run a DMol calculation in the standalone mode is explained in Chapter 8, Methodology--Standalone Mode.

General keywords for setting up the calculation

Specify calculation type (energy, gradient, optimization,
frequency, etc.)

Specify density functionals

Specify geometry input

Specify type of gradient-corrected calculation

Point-group symmetry

Type of atomic orbital basis

Specify frozen core orbitals

Quality of numerical integration points desired

Size of multipolar expansion for potential

Maximum size of subspace for DIIS procedure

Use direct version

Mixing coefficient for charge density

Mixing coefficient for spin density

Number of bad (divergent) iterations before aborting run

Density convergence threshold for SCF equations

Energy convergence threshold for SCF equations

Maximum number of SCF iterations

Restart an SCF calculation from a previous potential

Charge smearing at the Fermi level

Molecular charge

Fix (freeze) orbital occupations

Orbital occupations

Spin restricted/unrestricted wavefunctions

Define distances, angles, dihedral angles to be constrained during geometry optimization

Convergence threshold for maximum atom displacement

Constrain Cartesian coordinates of specified atoms

Maximum size of subspace for GDIIS

Gradient threshold for geometry optimization

File that contains the Hessian matrix

Method for updating the Hessian

Transition-state search or minimization

Maximum allowed step size

Internal or Cartesian coordinates

Number of optimization cycles allowed

Energy threshold for geometry optimization

Printing level

Use of symmetry in optimization

Hessian mode following

Provide name for COSMO input file

Compute solvent effects

Calculate Mulliken and Mayer bond orders and valence indices

Impose static electric field

Compute dipole moment

Perform ESP fitting

Specify grid for plotting volumetric properties

Hirshfeld atomic population analysis

Set lower bound for optical absorption spectrum

Mulliken atomic population analysis

Calculate electric field gradients at nuclei

Calculate optical absorption spectrum

Print the partial DOS coefficients to a .dox file

Specify properties to be plotted

Include point charges in calculation

Print level

Set upprt bound for optical absorption spectrum

Restart an interrupted frequency calculation

Use 1- or 2-point differences of gradients

Project translations and rotations from Hessian

Step size for finite differences in frequency calculations