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Update README.md
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briling committed Jan 12, 2020
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Expand Up @@ -20,8 +20,8 @@ make test
```
./qm qm_m.in <molecule>.{in,out}
```
#### command line options:
* `task:%s` - calculate energy (`energy`) or gradient (`grad`)
#### command-line options:
* `task:%s` calculate energy (`energy`) or gradient (`grad`)
* `conv:%lf` – scf convergence criterion (rms change in density matrix)
* `it:%d,%d` – number of iterations / size of diis subspace
* `print:%d` – printing options (`1` – default, `2` – print scf vectors, `3` – print atomic charges and bond orders)
Expand All @@ -42,10 +42,10 @@ the file with the set of parameters
`mol/*.in`
input files with molecular geometries,
the format is described in `README` \[[1a]\].
Our program reads the section `$molecule` only.
My program reads the section `$molecule` only.

`mol/*.x.out`
corresponding output files from our program.
corresponding output files from my program.

`mol/*.p11.out`
corresponding output files from Priroda-11
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