TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: evgeniy on August 16, 2018, 05:59:40 PM

Title: Guess/starting orbitals for Iridium for all electron basis
Post by: evgeniy 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

Title: Re: Guess/starting orbitals for Iridium for all electron basis
Post by: antti_karttunen 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

Title: Re: Guess/starting orbitals for Iridium for all electron basis
Post by: evgeniy 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

Title: Re: Guess/starting orbitals for Iridium for all electron basis
Post by: uwe 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 (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

Title: Re: Guess/starting orbitals for Iridium for all electron basis
Post by: evgeniy on August 23, 2018, 12:28:46 PM

Hi Uwe,

Thanks for the hint to get the EHT guess.

Best,
Evgeniy