Author Topic: Guess/starting orbitals for Iridium for all electron basis  (Read 320 times)

evgeniy

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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

antti_karttunen

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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

evgeniy

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Re: Guess/starting orbitals for Iridium for all electron basis
« 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

uwe

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Re: Guess/starting orbitals for Iridium for all electron basis
« 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

evgeniy

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Re: Guess/starting orbitals for Iridium for all electron basis
« Reply #4 on: August 23, 2018, 12:28:46 pm »
Hi Uwe,

Thanks for the hint to get the EHT guess.

Best,
Evgeniy