Output File Content for Various Jaguar Calculation Types

Any time you make a non-default setting for a calculation, the output from the program pre notes the non-default options chosen. This output appears above the molecular geometry output from the pre program. The topics listed below describe the changes in output for various calculation settings described in Jaguar Capabilities.

Generally, only the format changes that result from these settings are discussed below. Naturally, these settings will often change the data listed. Options that have no significant impact on the output format are not discussed in this section.