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edoapra 2022-03-02 16:36:48 -08:00
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Python.md

@ -174,10 +174,10 @@ oxygen and varies the exponent from 0.1 to 2.0 in steps of 0.1, printing
the exponent and energy at each step.
The geometry is input as usual, but the basis set input is embedded
inside a call to input\_parse() in the Python program. The standard
inside a call to `input_parse()` in the Python program. The standard
Python string substitution is used to put the current value of the
exponent into the basis set (replacing the %f) before being parsed by
NWChem. The energy is returned by task\_energy('scf') and printed out.
NWChem. The energy is returned by `task_energy('scf')` and printed out.
The print none in the NWChem input switches off all NWChem output so all
you will see is the output from your Python program.
@ -442,7 +442,7 @@ This example illustrates how to access the database from Python.
task python
```
The above test program shows how to handle exceptions generated by
NWChem by forcing an SCF calculation on \(He_2\) to fail due to
NWChem by forcing an SCF calculation on He<sub>2<\sub> to fail due to
insufficient iterations.
If an NWChem command fails it will raise the exception "NWChemError"