************************************************************************ Extra filled d shell for elements 57-70 and 89-102: ************************************************************************ In SUBROUTINE VALTBL, just after the conditional loop to count filled or partially filled subshells, the number of valence d shells should be increased for lanthanide or actinide elements, as shown below: II = IATNO(IAT) IF(II.GE.57.AND.II.LE.70.OR.II.GE.89.AND.II.LE.102) + IVAL(3) = IVAL(3) + 1 ************************************************************************