[molpro-user] Using basis sets from turbomole library.
vinsanity305 at mail.ru
Mon Jan 27 15:42:05 GMT 2014
Hello, molpro users.
Unfortunately, basis sets from turbomole library ( http://www.cosmologic.de/basis-sets/basissets.php ) don't contain the contraction coefficients
for some exponents. For instance, look at DHF-TZVP basis set for a Rb atom:
! RB dhf-TZVP
s RB, 7.4744618040,6.7296180594,2.7816640004,0.53452175148,0.22368793034,0.32410407052E-01,0.14171047424E-01
p RB, 5.6720643194,3.3320183956,0.80150054910,0.36302220227,0.15733924392,0.40000000000E-01,0.16000000000E-01
d RB, 0.80,0.25907866956,0.42507438045E-01,0.11909276840E-01
f RB, .4
! F. Weigend, A. Baldes; J. Chem. Phys. 133, 174102 (2010).
Pay your attention to the last line ( c,1.1, )
Molpro doesn't run, if this number is omitted. The end of the *.out file in such case:
Too many contractions requested from library
GLOBAL ERROR fehler on processor 0
So, I add the missing contraction coefficient(=1.0000000000) by myself.
Am I right?
Why are contraction coefficients omitted in turbomole basis set library?
student of the 5th course
of MSU, chemistry department,
chair of laser chemistry.
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