total energy E = potential energy (V) + kinetic energy (T)
(generally V/T =2)
and V = V(ele-ele) + V(nuc-ele) + V(nuc-nuc)
做数值积分的时候通常把电子积分与核分开
E=单电子能+双电子能+核排斥能            


【 在 saltcityren (我要学英语) 的大作中提到: 】
: thanks
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