Hi colleagues,

I am sorry for this question, it might be a silly one but is it possible to increase the precision to get the value of coupling energies lower than 1. 10-7 a. u? I have a system that does not have an exactly 0 overlap but the coupling in the orthogonal basis is printed as 0. Is this due to the writing format? or might be something else?

Here it goes an extract of the results:

CDFT-CI using one-electron coupling

CDFT-CI overlap matrix

1 2

1 1.0000000000 -0.0000008012

2 -0.0000008012 1.0000000000

CDFT-CI Hamiltonian matrix in non-orthogonal basis

1 2

1-1045.2145481684 0.0008374219

2 0.0008374219-1045.1911014738

CDFT-CI Hamiltonian matrix in orthogonalized basis

1 2

1-1045.2145482 **-0.0000000**

2 **-0.0000000**-1045.1911015

I couldnâ€™t find an option to change the writing format in the manual.

Thank you in advance for any help you might provide.

F