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| intermolecular_interaction_energies [2025/07/18 08:17] – created doll | intermolecular_interaction_energies [2025/07/18 08:18] (current) – doll |
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| * **''RECORD''**=//record// Dump record number for the dimer calculation. The records for each subsequent monomer calculations are incremented by one. Normally, the program determines the record number automatically and this option should normally not be given.\\ | * **''RECORD''**=//record// Dump record number for the dimer calculation. The records for each subsequent monomer calculations are incremented by one. Normally, the program determines the record number automatically and this option should normally not be given.\\ |
| * **''MERGE''**=//[list of molecules]// Merge the specified molecules to one monomer. The numbering of molecules is as they are given in the total complex. For example, if the complex consists of 3 monomers (as, e.g. GGG in the L7 test set), one can merge the second and third to one using ''MERGE=[2,3]''. Then the interaction energy of G+GG will be computed.\\ | * **''MERGE''**=//[list of molecules]// Merge the specified molecules to one monomer. The numbering of molecules is as they are given in the total complex. For example, if the complex consists of 3 monomers (as, e.g. GGG in the L7 test set), one can merge the second and third to one using ''MERGE=[2,3]''. Then the interaction energy of G+GG will be computed.\\ |
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| | ===== References ===== |
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| | Andreas Hansen, Peter J. Knowles, and Hans-Joachim Werner, Accurate Calculation of Noncovalent Interactions Using PNO-LCCSD(T)-F12 in Molpro |
| | [[https://pubs.acs.org/doi/full/10.1021/acs.jpca.5c02316|J. Phys. Chem. A]] 129, 4812-4833 (2025). |
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