Skip to content

Commit

Permalink
formatting
Browse files Browse the repository at this point in the history
  • Loading branch information
edoapra authored Nov 1, 2023
1 parent 57940c4 commit 0e262ed
Showing 1 changed file with 16 additions and 17 deletions.
33 changes: 16 additions & 17 deletions Keywords-for-the-GEOMETRY-directive.md
Original file line number Diff line number Diff line change
Expand Up @@ -25,8 +25,8 @@ list describes all options and their defaults.
name for each. Subsequently, the user can direct a module to a named
geometry by using the [SET](SET.md) directive (see the example in the [SET Section](SET.md))
to associate the default name of geometry with the alternate name.

### UNITS
### UNITS
The `units` keyword specifies what value will be entered by the user
for the string variable <units>. The default units for the geometry
input are Angstrøms (Note: atomic units or Bohr are used within the
Expand All @@ -50,29 +50,29 @@ list describes all options and their defaults.
The `angstrom_to_au` option may also be specified as `ang2au`. This enables the
user to modify the conversion factors used to convert between
Angstrøm and A.U.. The default value is 1.8897265.

### BQBQ
### BQBQ
The `bqbq` keyword specifies the treatment of interactions between
dummy centers. The default in NWChem is to ignore such interactions
when computing energies or energy derivatives. These interactions
will be included if the keyword `bqbq` is specified.

### PRINT/NOPRINT
### PRINT/NOPRINT
`print` and `noprint` is a complementary keyword pair to enable or disable
printing of the geometry. The default is to print the output
associated with the geometry. In addition, the keyword print may be
qualified by the additional keyword xyz, which specifies that the
coordinates should be printed in the XYZ format of molecular
graphics program XMol

### CENTER/NOCENTER
### CENTER/NOCENTER
`center` and `nocenter` is a complementary keyword pair to enable or
disable translation of the center of nuclear charge to the origin.
With the origin at this position, all three components of the
nuclear dipole are zero. The default is to move the center of
nuclear charge to the origin.

### AUTOSYM/NOAUTOSYM
### AUTOSYM/NOAUTOSYM
`autosym` and `noautosym` are keywords to specify that the symmetry of the
geometric system should be automatically determined. This option is
on by default, but can be turned off with noautosym. Only groups up
Expand All @@ -90,9 +90,8 @@ list describes all options and their defaults.
tags might be assigned different basis sets, for example, after
which they are no longer symmetry equivalent. Therefore autosym
chooses to make the save choice.

### NOAUTOZ


### NOAUTOZ
`noautoz` - by default NWChem (release 3.3 and later) will generate
redundant internal coordinates from user input Cartesian
coordinates. The internal coordinates will be used in geometry
Expand All @@ -103,17 +102,17 @@ list describes all options and their defaults.
a more detailed description of redundant internal coordinates,
including how to force the definition of specific internal variables
in combination with automatically generated variables.

### ADJUST
### ADJUST
Use of the `adjust` keyword indicates that an existing geometry is to be adjusted.
Only new input for the redundant internal coordinates may be
provided ([ZCOORD: Forcing internal
coordinates](ZCOORD-Forcing-internal-coordinates.md)). It
is not possible to define new centers or to modify the point group
using this keyword. See the section [use of the adjust keyword](ZCOORD-Forcing-internal-coordinates.md#how-to-use-the-adjust-keyword) for
an example of its usage.

### NUCLEUS
### NUCLEUS
The `nucleus` keyword to specifies the default model for the nuclear
charge distribution. The following values are recognized:
* `point` or `pt`: point nuclear charge distribution. This is the default.
Expand Down

0 comments on commit 0e262ed

Please sign in to comment.