<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1440086034334_3604"><span>Dear Peter, </span></div><div id="yui_3_16_0_1_1440086034334_3603"><span><br></span></div><div dir="ltr" id="yui_3_16_0_1_1440086034334_3602"><span id="yui_3_16_0_1_1440086034334_3601">This excludes the core orbitals from calculation but NOT virtual orbitals. I am looking for frozen virtual approximation, as explained in the 5th line of this document :</span></div><div dir="ltr" id="yui_3_16_0_1_1440086034334_3602"><a href="http://vergil.chemistry.gatech.edu/resources/qchb/node3.html" class="" id="yui_3_16_0_1_1440086034334_4995">http://vergil.chemistry.gatech.edu/resources/qchb/node3.html</a> <span><br></span></div><div dir="ltr" id="yui_3_16_0_1_1440086034334_3602"><br></div><div dir="ltr" id="yui_3_16_0_1_1440086034334_3602">Bests</div><div dir="ltr" id="yui_3_16_0_1_1440086034334_3602">Martin</div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> Peter Knowles <KnowlesPJ@cardiff.ac.uk> schrieb am 17:29 Donnerstag, 20.August 2015:<br> </font> </div> <br><br> <div class="y_msg_container">Yes, this is possible, for example<br clear="none"><br clear="none">geometry={F;H,F,1.73}; basis,cc-pVDZ; rhf; {fci;occ,4,1,1; core,1; dump}<br clear="none"><br clear="none">Peter<br clear="none"><div class="yqt4753248362" id="yqtfd09186"><br clear="none">> On 12 Aug 2015, at 01:56, Martin Spenke <<a shape="rect" ymailto="mailto:martinspenke@yahoo.de" href="mailto:martinspenke@yahoo.de">martinspenke@yahoo.de</a>> wrote:<br clear="none">> <br clear="none">> Hello, <br clear="none">> <br clear="none">> is there any way to restrict the number of virtual orbitals to a specific number in order to be able to generate a fcidump file for a specific active space ?<br clear="none">> <br clear="none">> I know that one can freeze core orbitals, what about virtual orbitals ??? Is there any similar keyword for virtual orbitals, too ?<br clear="none">> <br clear="none">> Best wishes<br clear="none">> Spenke<br clear="none">> _______________________________________________<br clear="none">> Molpro-user mailing list<br clear="none">> <a shape="rect" ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br clear="none">> <a shape="rect" href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a></div><br clear="none"><br clear="none">--<br clear="none">Prof. Peter J. Knowles <br clear="none">School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK<br clear="none">Telephone: +44 29 208 79182<br clear="none">Email: <a shape="rect" ymailto="mailto:KnowlesPJ@Cardiff.ac.uk" href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a> <br clear="none"><br clear="none">Yr Athro Peter J. Knowles<br clear="none">Yr Ysgol Cemeg, Prifysgol Caerdydd,<br clear="none">Prif Adeilad, Plas y Parc<br clear="none">Caerdydd CF10 3AT, DU<br clear="none">Ffôn: +44 2920 879182<br clear="none">Ebost: <a shape="rect" ymailto="mailto:KnowlesPJ@Caerdydd.ac.uk" href="mailto:KnowlesPJ@Caerdydd.ac.uk">KnowlesPJ@Caerdydd.ac.uk</a><br clear="none">Ysgrifennwch ataf yn Gymraeg neu Saesneg<div class="yqt4753248362" id="yqtfd74217"><br clear="none"><br clear="none"><br clear="none"><br clear="none"><br clear="none"><br clear="none"><br clear="none"><br clear="none"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>