A Density Functional Theory Study of Magnetic Fields Effects on the Intermolecular Interactions

Studies of strong magnetic fields (MFs) effects on the intermolecular interactions are important for the ongoing quest of designing exotic novel molecular materials. In particular, the influence of strong MFs on the physico-chemical properties of liquid water has been a very controversial subject for a long time due to low reproducibility and little consistency of the reported results. All these controversies can now be resolved using the recently developed LONDON code [1-2] that provides accurate description of properties of molecules in fields of arbitrary strength. We performed calculations using several density functionals and current-density functionals (within KS-CDFT) for water clusters in MFs of varying strength, including 40 tesla, the strongest field currently available in laboratories. All these calculations were performed using uncontracted aug-cc-pCVDZ basis-set. Performance of functionals were assessed with reference to MP2 values for smaller clusters. Further, among all the considered functionals, the one with the least RMSE is chosen to study larger clusters.

1. E. I. Tellgren et. al, J. Chem. Phys. 140, 034101 (2014).
2. J. W. Furness et. al, J. Chem. Theory Comput. 11, 4169 (2015).