<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>we've run into a slight problem. we've just installed molpro2009.1 (FCVERSION : 11.1.088) , patch level 33 on a mac-pro under osx 10.6.3</div><div><br></div><div>all tests work fine except for the following jobs</div><div><div>Cs_DKH10<span class="Apple-tab-span" style="white-space:pre"> </span>Cs_DKH3<span class="Apple-tab-span" style="white-space:pre"> </span>Cs_DKH8</div><div>Cs_DKH2<span class="Apple-tab-span" style="white-space:pre"> </span>Cs_DKH4<span class="Apple-tab-span" style="white-space:pre"> </span>Cs_nr</div><div>Cs_DKH2_standard<span class="Apple-tab-span" style="white-space:pre"> </span>Cs_DKH7<span class="Apple-tab-span" style="white-space:pre"> </span>coreocc</div><div><br></div><div>the errors in these jobs are all the same:</div><div><br></div><div><div> Guess basis ORBITAL not found. No density guess!</div><div><br></div><div>this originates from the command: HF,guess_basis=ORBITAL or RHF,guess_basis=ORBITAL</div><div><br></div><div>if we eliminate the "guess_basis=ORBITAL" part of the command, then the jobs run without error and give the same answers are the result of a previous test, which we did with an older version of molpro2009.1 (patch level 0) compiled with an older version of ifort ( FCVERSION : 11.0.064)</div></div><div><br></div>
suggestions or comments?</div><span class="Apple-style-span" style="font-size: 12px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; ">---</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; ">millard alexander, distinguished university professor</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; ">department of chemistry and biochemistry </font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; "><span class="Apple-converted-tab"> </span>institute for physical science and technology</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; ">university of maryland, college park, maryland, 20742-2021, usa</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; ">tel: +1.301.405.1823 fax: +1.301.314.9121</font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Arial" size="3" style="font: normal normal normal 12px/normal Arial; ">website: <span class="Apple-style-span" style="color: rgb(0, 0, 238); "><a href="http://www2.chem.umd.edu/groups/alexander/index.html">www2.chem.umd.edu/groups/alexander</a></span></font></div><div><font class="Apple-style-span" color="#0000EE"><br></font></div></span><br>
<br></body></html>