Abstract
<p>We have been developing the ABINIT-MP program for the fragment molecular orbital (FMO) method. The list of inter-fragment interaction energies (IFIEs) is available from FMO calculations and is useful in analyzing the nature of interactions in a given target system. In this Letter, we summarize the current status of ABINIT-MP and also the machine-learning assisted analyses of IFIE data.</p>
Translated title of the contribution | Current Status of ABINIT-MP as a FMO Program and Related Works with Machine Learning |
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Original language | Japanese |
Pages (from-to) | 119-122 |
Number of pages | 4 |
Journal | Journal of Computer Chemistry, Japan |
Volume | 16 |
Issue number | 5 |
DOIs | |
Publication status | Published - 2017 |