<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><div class=""></div>
<br class=""><div><blockquote type="cite" class=""><div class="">On Feb 25, 2015, at 7:31 AM, Hanusha Bhakhoa <<a href="mailto:hbhakhoa@gmail.com" class="">hbhakhoa@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div class="gmail_quote"><div dir="ltr" class=""><p class="MsoNormal" style="text-align:justify">Dear all,</p><p class="MsoNormal" style="text-align:justify"><br class=""></p><p class="MsoNormal" style="text-align:justify">Greetings.</p><p class="MsoNormal" style="text-align:justify"><br class=""></p><p class="MsoNormal" style="text-align:justify">I want to perform a local
correlated ccsd(t) computation using the density-fitting approximation for a
system containing C, N, H and K atoms.</p><p class="MsoNormal" style="text-align:justify"><br class=""></p><p class="MsoNormal" style="text-align:justify">First of all, I tried some test
calculations on K at HF level before performing the DF-LCCSD(T) computation on my
complex system.</p><p class="MsoNormal" style="text-align:justify"><br class=""></p><p class="MsoNormal" style="text-align:justify"><u class="">Using an all-electron basis
set for K:</u></p><p style="text-indent:0px;text-align:justify" class=""><span style="font-family:Wingdings" class="">Ø</span><span class=""> My first choice was a core correlated CVDZ basis
set for K. The ‘Default basis set’ (chapter 11.4 – Molpro manual version 2012)
shows that CVDZ is available for K; however this basis set for K is not present in the Molpro basis set library.</span></p><p style="margin-bottom:0.0001pt;text-align:justify" class="">Indeed, test computation with
CVDZ basis set (an example below),</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div>
<font color="#0000ff" style="background-color:rgb(255,255,255)" class="">***,Test K Feller CVDZ<br class="">memory,40,m<br class=""><br class="">geom={K}<br class=""><br class="">set,orbital <br class=""><br class="">basis<br class="">K=cvdz <br class="">end <br class=""><br class="">HF</font><p style="margin-bottom:0.0001pt" class="">ends up with following error:</p><div style="margin-bottom: 0.0001pt;" class=""><br class="webkit-block-placeholder"></div><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class="">LIBRARY EXHAUSTED</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> Searching for
K S CVDZ </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> Library
contains the following bases:</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> ? Error</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-family:'Courier New';color:red" class=""> ? Basis library
exhausted</span></p><p style="margin-bottom:0.0001pt" class=""><span style="font-family:'Courier New';color:red" class=""> ? The problem occurs in Binput</span></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><div style="margin: 0in 0in 0.0001pt 0.75in; text-align: justify;" class=""><span style="font-family:Wingdings" class="">Ø<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class="">
</span></span>It is to be noted that CVDZ were successfully
used in literature for system containing K. </div><p style="margin-bottom:0.0001pt;text-align:justify" class=""> Please see <a href="https://urldefense.proofpoint.com/v1/url?u=http://pubs.acs.org/doi/abs/10.1021/jp002631l&k=EWEYHnIvm0nsSxnW5y9VIw%3D%3D%0A&r=ndj2Vta%2FisUMMOFOMobgvg%3D%3D%0A&m=gMUrAFF%2FwYXVB56ecvtRSBTI3yMCiONqXegKcX05U4o%3D%0A&s=56503f8edcb44ac791130d8f123d6f54029d9a5ca2607b29563bb4006ed2bae2" target="_blank" class="">J. Phys. Chem. A 2000,
104, 11414-11419</a> as an example.</p><div style="margin-bottom: 0.0001pt; text-align: justify;" class=""> <br class="webkit-block-placeholder"></div><div style="margin: 0in 0in 0.0001pt 0.75in; text-align: justify;" class=""><span style="font-family:Wingdings" class="">Ø<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class="">
</span></span>Please also note that I tried some test
computations on K, using all-electron basis sets such as Pople’s basis set
(available in EMSL basis set library), Ahlrichs-vdz and sto-3g (available in the Molpro basis
set library). However, similar to the case of CVDZ, the computations indicate
that Pople's basis sets are not available in the library. <span class="">Ahlrichs-vdz basis set works
perfectly well.</span></div><p style="margin:0in 0in 0.0001pt 0.75in;text-align:justify" class=""></p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><div style="margin: 0in 0in 0.0001pt 0.75in;" class=""><span style="font-family:Wingdings" class="">Ø<span style="font-stretch:normal;font-size:7pt;font-family:'Times New Roman'" class=""> </span></span>Can
you please advise how can I implement CVDZ basis set in the computation? <br class="">
Is the weighted core WCVDZ basis set available for K?<br class="">Are there any other appropriate
all-electron basis sets (e.g. Pople’s basis set) which can possibly be used for
K containing systems? </div><div style="margin: 0in 0in 0.0001pt 0.75in;" class=""><br class=""></div><p class="MsoNormal" style="margin-bottom:0.0001pt"> It would be grateful if you can help me.</p><p class="MsoNormal" style="margin-bottom:0.0001pt"><br class=""></p><p class="MsoNormal" style="margin-bottom:0.0001pt">Thank you.</p><div style="margin-bottom: 0.0001pt;" class=""> <br class="webkit-block-placeholder"></div><p class="MsoNormal" style="margin-bottom:0.0001pt">Kind regards,</p><p class="MsoNormal" style="margin-bottom:0.0001pt">Hanusha</p><div class=""><div class=""><div dir="ltr" class=""><div class=""><br class=""></div></div></div></div>
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