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19.7.2 Matrix elements over two-electron operators

EXPEC2, $oper_1,oper_2,\ldots,oper_n$
TRAN2, $oper_1,oper_2,\ldots,oper_n$

Calculate transition matrix elements for two-electron operators. This is presently only useful for angular momentum operators. With EXPEC2 only diagonal matrix elements will be computed. For instance

TRAN2,LXX
calculates matrix elements for $L_x^2$
TRAN2,LYY
calculates matrix elements for $L_y^2$
TRAN2,LXZ
calculates matrix elements for $\frac{1}{2}(L_xL_z+L_zL_x)$
TRAN2,LXX,LYY,LZZ
calculates matrix elements for $L_x^2$, $L_y^2$, and $L_z^2$. The matrix elements for the sum $L^2$ are also printed.


molpro@molpro.net 2017-12-10