diff --git a/Python.md b/Python.md index 63ea619f..ca541180 100644 --- a/Python.md +++ b/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 He2<\sub> to fail due to insufficient iterations. If an NWChem command fails it will raise the exception "NWChemError"