| 11:05:48 AM PST - Fri, Jan 24th 2014 |
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Hi Daniel,
Basically what you need to do is to calculate the 1-electron density matrix D and then take the trace of this density matrix with the kinetic energy matrix T, i.e.
Ekin = sum_ij T_ij D_ij
To do this in NWChem requires a bit of programming. One can calculate the kinetic energy matrix by calling int_1e_ga [nwchem/src/ddscf/int_1e_ga.F], and then you still need the 1-electron density matrix. The CASSCF module will calculate that. See for example the QA test case mcscf_ch2 and look for the "Natural orbital occupation numbers" which were obtained from diagonalizing the 1-electron density matrix, see nwchem/src/mcscf.F. The CASSCF code is convenient because it works in a basis of Slater determinants which makes generating the 1-electron density matrix easy.
Is this what you were after?
Huub
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