<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
This is unfortunately not quite possible in Molpro 2006.1, but the effect can be simulated to good accuracy at the expense of an additional tight s basis function on each additional pseudopotential centre. The following rather unphysical example should give a hint as to what to do.<div>Peter</div><div><br class="webkit-block-placeholder"></div><div><div>geometry={he;ne,he,3}</div><div>gprint,basis</div><div>basis={</div><div>s,he,9999;</div><div>ecp,he,2,0,0</div><div>1</div><div>2,1,1</div><div>}</div><div><br class="webkit-block-placeholder"></div><div><div>On 31 Aug 2007, at 21:06, Falcetta, Michael F. wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="PostalCode"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="State"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="City"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="PlaceType"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="PlaceName"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><div class="Section1"><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial">I want to specify a center with a pseudopotential but no basis functions (basically a point charge with a repulsive core). Is there a way to set the default basis to be no basis or to enter the basis set explicitly but with basis functions on a center? <o:p></o:p></span></font></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial"><o:p> </o:p></span></font></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial">Thanks in advance for your help<o:p></o:p></span></font></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial"><o:p> </o:p></span></font></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial">Mike Falcetta, PhD</span></font><o:p></o:p></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial">Associate Professor, Chemistry</span></font><o:p></o:p></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><st1:place w:st="on"><st1:placename w:st="on"><font size="2" face="Arial"><span style="font-size:10.0pt;font-family:Arial">Grove City</span></font></st1:placename><font size="2" face="Arial"><span style="font-size:10.0pt;font-family:Arial"><span class="Apple-converted-space"> </span><st1:placetype w:st="on">College</st1:placetype></span></font></st1:place><o:p></o:p></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><st1:place w:st="on"><st1:city w:st="on"><font size="2" face="Arial"><span style="font-size:10.0pt;font-family:Arial">Grove City</span></font></st1:city><font size="2" face="Arial"><span style="font-size:10.0pt;font-family:Arial"><span class="Apple-converted-space"> </span><st1:state w:st="on">PA</st1:state>,<span class="Apple-converted-space"> </span><st1:postalcode w:st="on">16127</st1:postalcode></span></font></st1:place><o:p></o:p></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="2" face="Arial"><span style="font-size:10.0pt; font-family:Arial">724.458.3820</span></font><o:p></o:p></div><div style="margin-top: 0in; margin-right: 0in; margin-left: 0in; margin-bottom: 0.0001pt; font-size: 12pt; font-family: Times New Roman; "><font size="3" face="Times New Roman"><span style="font-size: 12.0pt"><o:p> </o:p></span></font></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></span></blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; 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; "><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="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">--</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Prof. Peter J. Knowles </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Telephone: +44 29208 79182 Fax: +44 2920874030 Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a> </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">WWW <span class="Apple-style-span" style="font-size: 13px; "><a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a></span></span></div><br class="Apple-interchange-newline"></span></span></span></span></span> </div><br></div></body></html>