Dear all,
I would like to check the overlap intergal matrix -in terms of the atomic orbital basis function- in the output file of the DMol3 code.
Does anyone know how to print such matrix in DMol3? Any keyword?
Thanks in advance,
Flavio.
Dear all,
I would like to check the overlap intergal matrix -in terms of the atomic orbital basis function- in the output file of the DMol3 code.
Does anyone know how to print such matrix in DMol3? Any keyword?
Thanks in advance,
Flavio.