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edoapra authored Nov 1, 2023
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36 changes: 15 additions & 21 deletions Keywords-for-the-GEOMETRY-directive.md
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Expand Up @@ -27,25 +27,20 @@ list describes all options and their defaults.
to associate the default name of geometry with the alternate name.

### UNITS
The `units` keyword specifies what value will be entered by the user
for the string variable <units>. The default units for the geometry
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
code, regardless of the option specified for the input units. The
default conversion factor used in the code to convert from Angstrøms
to Bohr is 1.8897265 which may be overidden with the
`angstrom_to_au` keyword described below.).
The code recognizes the
following possible values for the string variable <units>:
* `angstroms` or `an`: Angstrøms , the default (converts to A.U.
using the Angstrøm to A.U. conversion factor)
* `au` or `atomic` or `bohr`: Atomic units (A.U.)
* `nm` or `nanometers`: nanometers (converts to A.U. using a
conversion factor computed as 10.0 times the Angstrøm to A.U.
conversion factor)
* `pm` or `picometers`: `picometers` (converts to A.U. using a
conversion factor computed as 0.01 times the Angstrøm to A.U.
conversion factor)
`angstrom_to_au` keyword described below).
The code recognizes the following possible values for the string variable `<units>`:

* `angstroms` or `an`: Angstrøms , the default (converts to A.U. using the Angstrøm to A.U. conversion factor)
* `au` or `atomic` or `bohr`: Atomic units (A.U.)
* `nm` or `nanometers`: nanometers (converts to A.U. using a conversion factor computed as 10.0 times the Angstrøm to A.U. conversion factor)
* `pm` or `picometers`: `picometers` (converts to A.U. using a conversion factor computed as 0.01 times the Angstrøm to A.U. conversion factor)

### ANGSTROM_TO_AU
The `angstrom_to_au` option may also be specified as `ang2au`. This enables the
user to modify the conversion factors used to convert between
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which they are no longer symmetry equivalent. Therefore autosym
chooses to make the save choice.

### NOAUTOZ
`noautoz` - by default NWChem (release 3.3 and later) will generate
### AUTOZ/NOAUTOZ
By default NWChem will generate
redundant internal coordinates from user input Cartesian
coordinates. The internal coordinates will be used in geometry
optimizations. The `noautoz` keyword disables use of internal
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an example of its usage.

### NUCLEUS
The `nucleus` keyword to specifies the default model for the nuclear
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.
* `finite` or `fi`: finite nuclear charge distribution with a
Gaussian shape.
The RMS radius of the Gaussian is determined
from the nuclear mass number A by the expression
* `finite` or `fi`: finite nuclear charge distribution with a Gaussian shape.
The RMS radius of the Gaussian is determined from the nuclear mass number A by the expression
<pre>r<sub> RMS</sub> = 0.836*A<sup>1/3</sup>+0.57 fm</pre>

NOTE: If you specify a finite nuclear size, you should ensure that the
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