HvD: The construction of the density matrix for the calculation of the cosmo charges was incorrect for the ROHF case. In that case the part of the density matrix is constructed using the occupation numbers, but the occupation numbers were only initialized for the UHF case, hence electrons were lost. Now we  always initialize the occupation numbers.
HvD: The construction of the density matrix for the calculation of the cosmo
charges was incorrect for the ROHF case. In that case the part of the density
matrix is constructed using the occupation numbers, but the occupation numbers
were only initialized for the UHF case, hence electrons were lost. Now we 
always initialize the occupation numbers.





rangsimanketkaew/NWChem