Crystals, SAPT

Also recently, Podeszwa et al. (2008) have used potentials derived from SAPT(DFT) to model the crystal structures of cyclotrimethylene trinitramine (RDX) and benzene, the latter being arguably the more difficult of the two systems. This once again demonstrates the accuracy of force fields derived from SAPT(DFT) energies. 

Table 3 Properties of Argon Crystal Computed from SAPT Nonadditive Potential...

Table 6 MP2/aug-cc-pVDZ, DFT-SAPT/aVTZ-PP interaction energies (in kcal/mol) and Y- -D (A) for crystal motifs [38]... 

Several crystal stmctures from Table 8 are even larger than those in Table 7 with as many as 32 atoms. Hence, even DFT-SAPT/aug-cc-pVDZ calculations would be... 

One of the most interesting applications of SAPT(DFT) is to predicting structures of molecular crystals. Until recently, these crystals could only be investigated using empirical potentials since, due to the size of typical monomers, SAPT calculations were not practical for such systems. 

In the subsections that follow, we will describe some pilot SAPT(DFT) calculations for molecules that can be considered models for those forming molecular crystals. 

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