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10
Python.md

@ -79,7 +79,7 @@ there are some gotchas
- When writing to the database (`rtdb_put()`) it is the data from node
zero that is written.
- NWChem overrides certain default signal handlers so care must be
taken when creating processes (see Section describing [a scanning example](#scaning-a-basis-exponent-yet-again----plotting-and-handling-child-processes)).
taken when creating processes (see Section describing [a scanning example](#scaning-a-basis-exponent-yet-again-plotting-and-handling-child-processes)).
## NWChem extensions
@ -126,7 +126,7 @@ Section describing [handling exception](#handling-exceptions-from-nwchem)).
with the given name.
An
[example](#accessing-geometry-information----a-temporary-hack)
[example](#accessing-geometry-information-a-temporary-hack)
below explains, in lieu of a Python wrapper for the geometry object, how
to obtain the Cartesian molecular coordinates directly from the
database.
@ -456,7 +456,7 @@ If your Python program detects an error, raise an unhandled exception.
Do not call exit(1) since this may circumvent necessary clean-up of the
NWChem execution environment.
### Accessing geometry information -- a temporary hack
### Accessing geometry information: a temporary hack
In an ideal world the geometry and basis set objects would have full
Python wrappers, but until then a back-door solution will have to
@ -526,7 +526,7 @@ NWChem input and pass it to `input_parse()` rather than setting
parameters directly in the
database.
### Scaning a basis exponent yet again -- plotting and handling child processes
### Scaning a basis exponent yet again: plotting and handling child processes
```
geometry units au
O 0 0 0; H 0 1.430 -1.107; H 0 -1.430 -1.107
@ -570,7 +570,7 @@ example](#scanning-a-basis-exponent-revisited) is modified so
that instead of writing the data to a file for subsequent visualization,
it is saved for subsequent visualization with Gnuplot (you'll need both
Gnuplot and the corresponding package for Python in your PYTHONPATH.
Look at <http://monsoon.harvard.edu/~mhagger/download>).
Look at <https://web.archive.org/web/20010717060625/http://monsoon.harvard.edu/~mhagger/download/>).
The issue is that NWChem traps various signals from the O/S that usually
indicate bad news in order to provide better error handling and reliable

2
Software-supporting-NWChem.md

@ -94,7 +94,7 @@ feedback on this page content.
The following programs can display cube files from
[charge density](DPLOT.md#gaussian-gaussian-cube-format) and
[ESP](Properties.md#gaussian-cube-Files) and/or use
[ESP](Properties.md#gaussian-cube-files) and/or use
[Molden](Properties.md#moldenfile) files
- **gOpenMol** <https://web.archive.org/web/20090518024059/http://www.csc.fi/english/pages/g0penMol>