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61.5.8 Mixed water-ammonia cluster

A mixed cluster of 10 water molecules and two ammonia molecules. There is now anisotropic dispersion information listed for multiple interactions. The dispersion file disp_h2o_nh3.inp specifies monomer reference geometries (h2o.xyz and nh3.xyz) and UCHF dispersion coefficients in h2o_nh3_uchf.dat, h2o_uchf.dat and nh3_uchf.dat. The geometry is specified in water10_ammonia2.xyz. The input file is below, and all other auxiliary files can be found in the examples directory. water10_ammonia2.com



molpro@molpro.net 2018-06-21