manual   quickstart   instguide   update   basis

Next: 46.2.11 Transition state (saddle Up: 46.2 Directives for OPTG Previous: 46.2.9 Hessian update (UPDATE)   Contents   Index   PDF

46.2.10 Numerical gradients (NUMERICAL)

NUMERICAL,options,active$_1$=step$_1$, active$_2$=step$_2$ ...;

With this directive the gradients are computed by finite differences. step$_i$ is the increment for the active geometry parameter $active_i$. For active parameters which are not specified, the default values are used. By default, the increment is 0.01 bohr for bond distances and 0.5 or 1 degree for angles less than or greater than 90 degrees, respectively. These defaults can be modified by specifying RSTEP or ASTEP. DSTEP is the length of symmetrical displacements, which are used if the optimization is performed in 3N coordinates.

For each active variable, two energy calculations are necessary in each geometry optimization step - so numerical optimizations may be expensive! In optimizations of 3N coordinates symmetrical displacement coordinates are normally used to minimize the number of energy calculations. (see section 45.2.1).

For optimization of special energies see VARIABLE section 46.2.17.

The following options can be given:

RSTEP=rstep
Step length for distances (in bohr). The default is 0.01.
ASTEP=astep
Step length for angles (in degree). The default is 0.5 or 1 for angles below and above 90 degree, respectively.
DSTEP=dstep
Step length for symmetrical displacements (in bohr). The default is 0.01.
CENTRAL
Use central differences for gradient (default)
FORWARD
Use forward differences (not recommended for gradient).
FOURPOINT
Use four-point formula for very accurate numerical gradients.
PROCEDURE=procname
Use given procedure for numerical calculation of the gradient. This procedure must define a complete energy calculation (orbital optimization and correlation treatment).
VARIABLE=varname
Use given variable for numerical calculation of the gradient.
DISPLACE=type
The displacement type. Note that the displacement type for gradient and hessian must be the same. type can be one of the following: 2cm
SYMM
Use symmetric displacement coordinates (default). This is the only recommended option.
CART
Use $3N$ cartesian displacements (not recommended). This requires many more energy calculations than necessary and does not preserve the molecular symmetry.
UNIQUE
Use symmetry-unique cartesian displacements (not recommended)



Next: 46.2.11 Transition state (saddle Up: 46.2 Directives for OPTG Previous: 46.2.9 Hessian update (UPDATE)   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2017-12-10