TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: martijn on June 11, 2018, 10:50:35 AM

Title: Guess for binuclear TM complex where both TM atoms have a different oxidation st
Post by: martijn on June 11, 2018, 10:50:35 AM

Hi,

I have a binuclear TM complex for which I want to simulate a situation where both TM atoms have a different oxidation state. Is there a "simple" way to obtain a guess for such a situation? The default Huckel guess with the appropriate number on unpaired electrons, is not unsurprisingly symmetric, flip is not an option as since that only allows one to break spin symmetry, and there are too many electrons to manually allocate all electrons.

Thanks,

Martijn

Title: Re: Guess for binuclear TM complex where both TM atoms have a different oxidation st
Post by: Arnim on June 12, 2018, 04:42:42 PM

Hi Martijn,

that is an interesting question.
It should be possible, but that is  maybe not so simple.

Set up the calculation in the normal way. Make a backup with 'cpc back'
Remove everything but not the coord. Edit the coord and change one element to a different element. E.g. Ir -> Os.
Run define again. In "ATOMIC ATTRIBUTE DEFINITION MENU" set the nuclear charge of the modified element to the values to the original. E.g. c "os" 77
Then the EHT should give something unsysmmetrical.
Copy back/coord to coord, back/basis to basis, back/auxbasis to auxbasis, and back/control to control.

Then you should be able to run it.

Cheers,
Arnim

 

Title: Re: Guess for binuclear TM complex where both TM atoms have a different oxidation st
Post by: martijn on June 13, 2018, 12:32:43 AM

Thanks! I'll give that suggestion a try.