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Lets start simple and parse this section of the SCF module.
The input for this rule will be
:: Total SCF energy -1887.7011096339
One-electron energy -9292.0609723944
Two-electron energy 4074.8721320410
Nuclear repulsion energy 3329.4877307196
Kinetic energy (interpolated) 1885.8183342457
Virial theorem 1.0009983864
Total spin, S(S+1) 0.0000000000
Total spin, S 0.0000000000
Max non-diagonal density matrix element 0.0000031149
Max non-diagonal Fock matrix element 0.0000002070
And for now we can output a simple dictionary say like
Lets start simple and parse this section of the SCF module.
The input for this rule will be
And for now we can output a simple dictionary say like
For regular expression we will have most likely the following
So the data starts with
:: Total SCF energy
and ends when we hit empty space i.e.\s+
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