manual   quickstart   instguide   update   basis

Next: 61.5.9 Single calculation on Up: 61.5 Examples Previous: 61.5.7 Using MP2 properties   Contents   Index   PDF

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 ( and and UCHF dispersion coefficients in h2o_nh3_uchf.dat, h2o_uchf.dat and nh3_uchf.dat. The geometry is specified in The input file is below, and all other auxiliary files can be found in the examples directory. 2018-06-21