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Molpro output parser #38

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76f4ca0
Signed-off-by: Yu Zhai <me@zhaiyusci.net>
Aug 19, 2020
2b0b481
Add unit test
Aug 20, 2020
370318b
Signed-off-by: Yu Zhai <me@zhaiyusci.net>
Sep 14, 2020
ae28447
remove trailing whitespaces
Sep 18, 2020
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24 changes: 24 additions & 0 deletions doc/tutorial/data.rst
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Expand Up @@ -179,6 +179,18 @@ VASP

**TODO**

Molpro 2012/2015
~~~~~~~~~~~~~~~~

See https://www.molpro.net/

By default Molpro will print all need information but the mass weighted Hessian.
Use the following input card to get mass-weighted Hessian::

{frequencies,analytic
print,hessian}

The output file ``*.out`` can then be used for TAMkin analysing.

Loading data into TAMkin
========================
Expand Down Expand Up @@ -270,6 +282,18 @@ internal units, i.e. Hartree)::

molecule = load_molecule_g03fchk("freq.fchk", energy=-135.12597)

Molpro 2012/2015
~~~~~~~~~~~~~~~~

For the details, see :func:`tamkin.io.molpro.load_molecule_molpro`.

Given a Molpro output file, it is loaded as follows::

molecule = load_molecule_molpro("ch3oh.out")

where ``"ch3oh.out"`` is the name of the Molpro file of a
frequency computation.

Torsional potentials
--------------------

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