From 9746251c1b0b56c144bf47a3e8f728518b610830 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Edoardo=20Apr=C3=A0?= Date: Wed, 1 Nov 2023 13:34:43 -0700 Subject: [PATCH] formatting --- Keywords-for-the-GEOMETRY-directive.md | 36 +++++++++++--------------- 1 file changed, 15 insertions(+), 21 deletions(-) diff --git a/Keywords-for-the-GEOMETRY-directive.md b/Keywords-for-the-GEOMETRY-directive.md index 4cef55a3..7afeef0d 100644 --- a/Keywords-for-the-GEOMETRY-directive.md +++ b/Keywords-for-the-GEOMETRY-directive.md @@ -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 . The default units for the geometry +The `units` keyword specifies what value will be entered by the user + for the string variable ``. 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 : -* `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 ``: +* `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 @@ -91,8 +86,8 @@ list describes all options and their defaults. 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 @@ -113,13 +108,12 @@ list describes all options and their defaults. 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 
r RMS = 0.836*A1/3+0.57 fm
NOTE: If you specify a finite nuclear size, you should ensure that the