<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Dear Andreas<DIV><BR class="khtml-block-placeholder"></DIV><DIV>For closed shells this is easy. Try:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>geometry={ne}</DIV><DIV>hf</DIV><DIV>{matrop</DIV><DIV>load,den</DIV><DIV>exch,k,den</DIV><DIV>coul,j,den</DIV><DIV>trace,ek,k,den,-0.5</DIV><DIV>trace,ej,j,den}</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Regards</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Fred</DIV><DIV><BR><DIV><DIV>On 16 Jun 2007, at 10:39, <A href="mailto:ahauser@sbox.tugraz.at">ahauser@sbox.tugraz.at</A> wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Dear Molpro Users,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">is it somehow possible to extract the exchange / inter-electron Coulomb energy contributions to the two-electron energy for calculations at HF level of theory?</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Thanks in advance,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Andreas Hauser</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV> </BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><DIV>--</DIV><DIV>Dr Fred Manby</DIV><DIV>Centre for Computational Chemistry</DIV><DIV>School of Chemistry</DIV><DIV>University of Bristol</DIV><DIV>Bristol BS8 1TS, UK</DIV><DIV>+44 117 92 (87664)</DIV><DIV><BR class="khtml-block-placeholder"></DIV></SPAN><BR class="Apple-interchange-newline"></SPAN></SPAN> </DIV><BR></DIV></BODY></HTML>