[molpro-user] Part 2: Density-Fitting + all-electron basis set (e.g. CVDZ) for K

Hanusha Bhakhoa hbhakhoa at gmail.com
Fri Feb 13 04:31:07 GMT 2015

Dear all,


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.

First of all, I tried some test calculations on K at HF level before
performing the DF-LCCSD(T) computation on my complex system.

*Using an all-electron basis set for K:*

Ø 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.

Indeed, test computation with CVDZ basis set (an example below),

***,Test K Feller CVDZ





ends up with following error:


  Searching for K  S CVDZ

  Library contains the following bases:

 ? Error

 ? Basis library exhausted

 ? The problem occurs in Binput

Ø  It is to be noted that CVDZ were successfully used in literature for
system containing K.

               Please see J. Phys. Chem. A 2000, 104, 11414-11419
<http://pubs.acs.org/doi/abs/10.1021/jp002631l> as an example.

Ø  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. Ahlrichs-vdz
basis set works perfectly well.

Ø  Can you please advise how can I implement CVDZ basis set in the
Is the weighted core WCVDZ basis set available for K?
Are there any other appropriate all-electron basis sets (e.g. Pople’s basis
set) which can possibly be used for K containing systems?

Thank you.

Kind regards,



Hanusha Bhakhoa

MPhil/PhD scholar

Computational Chemistry Group

University of Mauritius

*http://sites.uom.ac.mu/ccuom <http://sites.uom.ac.mu/ccuom>*
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