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nfaguirrec authored Jul 4, 2018
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Expand Up @@ -9,20 +9,20 @@ second-order Möller-Plesset levels of theory. The APMO -MOLPRO interface allows
level electronic correlation as implemented in the MOLPRO package and to describe nuclear quantum
effects at Hartree-Fock level of theory with the APMO code.

The examples given in the paper [\[Aguirre et al. *J. Chem. Phys.* **138**, 184113 (2013)\]](http://dx.doi.org/10.1063/1.4803546)
illustrate the use of this implementation on different model systems: <sup>4</sup>
He<sub>2</sub> dimer as a protype of a
weakly bound van der Waals system; isotopomers of \[He–H–He\]<sup>+</sup> molecule as an example of a
hydrogen bonded system; and molecular hydrogen to compare with very accurate non-Born-Oppenheimer calculations.

## Authors
* Nestor F. Aguirre ( [email protected] )
* Edwin F. Posada ( [email protected] )
* Andres Reyes ( [email protected] )
* Alexander O. Mitrushchenkov ( [email protected] )
* Maria P. de Lara-Castells ( [email protected] )

The examples given in the paper [\[Aguirre et al. *J. Chem. Phys.* **138**, 184113 (2013)\]](http://dx.doi.org/10.1063/1.4803546)
illustrate the use of this implementation on different model systems: <sup>4</sup>
He<sub>2</sub> dimer as a protype of a
weakly bound van der Waals system; isotopomers of \[He–H–He\]<sup>+</sup> molecule as an example of a
hydrogen bonded system; and molecular hydrogen to compare with very accurate non-Born-Oppenheimer calculations.

Flow diagram of the APMO-MOLPRO interface.
## Flow diagram of the APMO-MOLPRO interface.
![Terminal](apmolpro.png)

Specifying the electron and nuclear basis set:
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