<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><DIV>Dear Molpro Users,</DIV><DIV>I was trying to calculate He-Zn interaction energy using</DIV><DIV>SAPT-DFT implementation in molpro 2006.2 version.</DIV><DIV>In my input I used AVQZ-DK basis and I had keyword</DIV><DIV>dkroll=1 to use Douglass-Kroll hamiltonian</DIV><DIV>for scalar relativistic effects.</DIV><DIV>SAPT-DFT results with dkroll=1 option are wrong, as can be</DIV><DIV>seen here in fragment of table of results:</DIV><DIV> RAD ELST EXCH IND EXIND DISP EXDISP ETOT</DIV><DIV>11.00************ 0.0007828-182.3092210 -0.0000534 -0.0130822 0.0000548************</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>When I removed dkroll=1 from the input, results look OK and agree very well with RCCSD(T) interaction energy:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV> RAD ELST EXCH IND EXIND DISP EXDISP ETOT</DIV><DIV>11.25 -0.0001165 0.0006433 -0.0000448 0.0000537 -0.0115956 0.0000471 -0.0110128</DIV><DIV>11.50 -0.0000780 0.0004314 -0.0000295 0.0000353 -0.0099990 0.0000319 -0.0096079</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Does that mean, that SAPT as currently implemented in Molpro cannot work with Douglass-Kroll</DIV><DIV>based integrals?</DIV><DIV>Best regards</DIV><DIV>Jacek </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; "><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">__________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Jacek Klos</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Department of Chemistry and Biochemistry</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">University of Maryland</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">College Park, MD 20742 USA</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">__________________________________</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN> </DIV><BR></BODY></HTML>