<HTML><BODY>Hello, molpro users.<br>Unfortunately, basis sets from turbomole library (<a href="http://www.cosmologic.de/basis-sets/basissets.php" target="_blank">http://www.cosmologic.de/basis-sets/basissets.php</a>) don't contain the contraction coefficients <br>for some exponents. For instance, look at DHF-TZVP basis set for a Rb atom:<br><pre style="font-family:Courier,fixed;margin-left:10px;">basis={
! RB dhf-TZVP
s RB, 7.4744618040,6.7296180594,2.7816640004,0.53452175148,0.22368793034,0.32410407052E-01,0.14171047424E-01
c,1.2, 0.26971657922,-0.42652758235
c,3.3, 1.0000000000
c,4.4, 1.0000000000
c,5.5, 1.0000000000
c,6.6, 1.0000000000
c,7.7, 1.0000000000
p RB, 5.6720643194,3.3320183956,0.80150054910,0.36302220227,0.15733924392,0.40000000000E-01,0.16000000000E-01
c,1.3, 0.44159389068E-01,-0.17917552036,0.43630668278
c,4.4, 0.58627201751
c,5.5, 1.0000000000
c,6.6, 1.0000000000
c,7.7, 1.0000000000
d RB, 0.80,0.25907866956,0.42507438045E-01,0.11909276840E-01
c,1.2, 0.3200000000,1.0000000000
c,3.3, 1.0000000000
c,4.4, 1.0000000000
f RB, .4
c,1.1,
! F. Weigend, A. Baldes; J. Chem. Phys. 133, 174102 (2010).
}<br><br></pre>Pay your attention to the last line ( c,1.1, )<br>Molpro doesn't run, if this number is omitted. The end of the *.out file in such case:<br><br>Too many contractions requested from library<br><br> GLOBAL ERROR fehler on processor 0 <br><br> So, I add the missing contraction coefficient(=1.0000000000) by myself.<br>Am I right? <br>Why are contraction coefficients omitted in turbomole basis set library?<br><br>Alexander Medvedev,<br>student of the 5th course<br>of MSU, chemistry department,<br>chair of laser chemistry.<br><br><div style="width: 1px;height: 1px;overflow: hidden;" data-mce-bogus="1" class="mcePaste" id="_mcePaste"><a href="http://www.cosmologic.de/basis-sets/basissets.php" target="_blank">http://www.cosmologic.de/basis-sets/basissets.php</a><br data-mce-bogus="1"></div></BODY></HTML>