61.5.1 Obtaining TDHF and UCHF dispersion coefficients

The example below demonstrates how to get T. Korona's CC-SAPT program to output TDHF and UCHF dispersion coefficients. The UCHF coefficients are the relevant ones for an MP2 calculation. This example gives dispersion coefficients for water-water, ammonia-ammonia and water-ammonia. To use them in a calculation all of the integrals listed in the output for a given interaction should be put into a file in exactly the format they are output, i.e. four indices and an integral. This can then be read by the MBE program.

h2o_nh3_disp.com

There are testjobs already present which show how to calculate dispersion coefficients using CC-SAPT. These should be modified to use the spherical harmonic multipole operators on the EXPEC and POLARI cards to produce the required integrals.



molpro@molpro.net 2018-12-13