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Guess/starting orbitals for Iridium for all electron basis
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Topic: Guess/starting orbitals for Iridium for all electron basis (Read 7883 times)
evgeniy
Sr. Member
Posts: 110
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Guess/starting orbitals for Iridium for all electron basis
«
on:
August 16, 2018, 05:59:40 PM »
Hello,
I wonder how one can get guess/starting orbitals for Iridium in the case of all electron basis.
When choosing usual "eht" I get:
NO MORE DATA AVAILABLE FOR EHT !!
FOR A SECOND CHANCE HIT >return< OR
ENTER q TO QUIT THE EHT SECTION
Many thanks!
Best regards,
Evgeniy
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antti_karttunen
Sr. Member
Posts: 227
Karma: +1/-0
Re: Guess/starting orbitals for Iridium for all electron basis
«
Reply #1 on:
August 17, 2018, 07:37:56 AM »
Hi Evgeniy,
Which version of Turbomole are you using? Recent versions like 7.2 and 7.3 include all-electron basis sets such as x2c-SVPall and the basis file $TURBODIR/basen/ir also includes corresponding EHT data "d7_all". I tried with version 7.2 and I correctly get the EHT guess for all-electron basis set.
Best,
Antti
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evgeniy
Sr. Member
Posts: 110
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Re: Guess/starting orbitals for Iridium for all electron basis
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Reply #2 on:
August 20, 2018, 11:40:27 AM »
Hi Antti,
Thanks for your reply. I am using TM7.0.2 at the moment, which seems to be the highest version we have.
Well, I managed to circumvent the problem by using hcore, and it seems to have converge to the right energy.
Best,
Evgeniy
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uwe
Global Moderator
Hero Member
Posts: 560
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Re: Guess/starting orbitals for Iridium for all electron basis
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Reply #3 on:
August 22, 2018, 03:32:52 PM »
Hi,
the basis sets themselves are also available here:
https://cosmologic-services.de/basis-sets/basissets.php
But there, the data for the EHT guess is not included. It is perhaps easiest to download the latest Turbomole/TmoleX demo version from the COSMOlogic web site and use the basis set library from there.
Regards,
Uwe
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evgeniy
Sr. Member
Posts: 110
Karma: +0/-0
Re: Guess/starting orbitals for Iridium for all electron basis
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Reply #4 on:
August 23, 2018, 12:28:46 PM »
Hi Uwe,
Thanks for the hint to get the EHT guess.
Best,
Evgeniy
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Guess/starting orbitals for Iridium for all electron basis