- Description
- Alternate Forms
Description
The route section specifies the characteristics of the calculation to be run and includes a list of keywords, options and parameters. The section begins with a pound sign (#) as the first non-blank character of a line. The remainder of the section is in free-field format. For most jobs, all of the information can be placed on this first line, but overflow to other lines (which may but need not begin with a # symbol) is permissible. The route section must be terminated by a blank line.
If no keywords are present in the route section, the calculation defaults to HF/STO-3G SP.
Alternate Forms
#N
Normal print level; this is the default.
#P
Additional output is generated. This includes messages at the beginning and end of each link giving assorted machine-dependent information (including execution timing data), as well as convergence information in the SCF.
#T
Terse output: output is reduced to essential information and results.
- Description
- Input
- Options
- Availibility
- Related Keywords
- Examples
By default, the charges are read from the input stream, one per line, in this format:
x y z charge
where x,y,z are the coordinates in the standard orientation (in the units specified by the Units keyword and defaulting to Angstroms), and charge is the charge.
Single point energies, optimizations and frequencies. Not valid with semi-empirical methods or PBC.
To perform geometry optimizations in the presence of background charges, you must use Opt=Z-Matrix NoSymm keywords and define the input geometry either in traditional Z-matrix coordinates or symbolic Cartesian coordinates. Here is an example:
# B3LYP/6=31G(d) Opt=Z-Matrix Charge NoSymm Water with point charges 0,1 O -0.75 -0.94 0.0 H 0.21 -0.94 0.0 H-1.07 -0.0 0.0 2.0 2.0 2.0 1.2 2.0 -2.0 2.0 1.1
Last updated on: 05 January 2017. [G16 Rev. C.01]