Single-Point Calculations

class SP

Single-point calculations can be carried out using the SP() driver, which expects a Theory object, e.g.:

my_theory = NWChem(...)
my_job = SP(theory=my_theory)

The single point calculation is run with:

my_job.run()

Then the results will be stored in my_job.result (see: <class Result>).

Methods

SP.run(dryrun=False)

Parameters:

dryrun (bool, optional) – If the function is called with dryrun=True, the job will only generate input scripts without executing real calculatons

Options

The single-point driver takes the following arguments:

theory

Choose the theory level by specifying a Theory instance

gradients

Calculate single-point gradients

Allowed values:

• False: (default) No gradients will be calculated

• True or 'analytic': Calculate single-point gradients analytically at the specified level of theory

• '2pfd': Calculate two-point finite difference numerical gradients at the specified level of theory

hessian

Calculate single-point Hessian matrix

Allowed values:

• False: (default) No Hessian will be calculated

• True or '2pfd': Calculate two-point finite difference numerical Hessian at the specified level of theory (using DL-FIND by default)

restraints

A list of geometry-dependent Restraint instances that are to be applied to the system.