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19.7.1 Matrix elements over one-electron operators

EXPEC, $oper_1,oper_2,\ldots,oper_n$
TRAN, $oper_1,oper_2,\ldots,oper_n$

Calculate expectation values and transition matrix elements for the given one-electron operators. With EXPEC only expectation values are calculated. $oper_i$ is a codeword for the operator. The available operators and their associated keywords are given in section 6.13.



molpro@molpro.net 2017-12-15