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@@ -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. | ||
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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. | ||
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## 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] ) | ||
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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. | ||
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Flow diagram of the APMO-MOLPRO interface. | ||
## Flow diagram of the APMO-MOLPRO interface. | ||
![Terminal](apmolpro.png) | ||
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Specifying the electron and nuclear basis set: | ||
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