Manual:RELCCSD:Sample inputs

From Diracwiki

Jump to: navigation, search

Calculate the CCSD(T) energy and MP2 first order properties. The full calculation is given as input example 1.energy+dipole in the test directory:

 &RELCCSD TIMING=T, DOENER=T, DOFOPR=T &END
 &CCFOPR  DOMP2G=T &END
Personal tools