CCL: relativistic and segmented basis set for Iodine

[Uwe Huniar <huniar~~cosmologic.de>]

 Sent to CCL by: Uwe Huniar [huniar^^^cosmologic.de]
 Hello,
choose a dhf-XZVP-2c basis set from the Turbomole basis set library
 for
 a basis set including ECPs, or an x2c-XZVPall-2c basis set for an
 all-electron basis set. Both are suitable for two-component
 calculations
 as they are needed for spin-orbit coupling. If you use the basis set
 library given below, it is possible to download the basis set directly
 in Molpro format.
 References:
 library:
 https://cosmologic-services.de/basis-sets/basissets.php
 dhf-XZVP-2c:
F. Weigend, A. Baldes; J. Chem. Phys. 133, 174102 (2010),
 https://doi.org/10.1063/1.3495681
 x2c-XZVPall-2c:
 P. Pollak, F. Weigend, J. Chem. Theory Comput. 2017, 13 (8), 3696-3705,
 https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00593
 Regards,
 Uwe
 On 26.08.2018 22:48, SOUMITRA MANNA mannas.973|gmail.com wrote:
>  Sent to CCL by: "SOUMITRA  MANNA" [mannas.973{}gmail.com]
>  Dear all,
>  I am doing some gradient and non-adiabatic coupling calculations for an iodine
>  containing molecule, in Molpro. Molpro's default gradient program (CADPAC)
>  supports only segmented basis. So I looked into the Turbomole basis library for
>  the segmented def2-XVZP (X=T,Q) family of bases (with ECP). However they produce
>  very poor results for the spin-orbit splitting which is very prominent in I. Can
>  anyone please suggest me a basis set for Iodine which is segmented as well as
>  good for spin-orbit calculation ?
>  Thanks in advance.
>  Best,
>  Soumitra Manna
> Email- mannas.973(-)gmail.com>
>  
 --
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 Dr. Uwe Huniar
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