Recent Posts

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Hi,

I am new in the optimization studies. Could you please help me find a suitable method and basis set to optimize, freq and solvation studies of ligands-Fe and Ligands-Ga complex? If we should apply different methods and basis sets for cations than carbon, N, S, O atoms?

Best Regards,

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Ricc2 / Re: cc2 triplet excitation energies
« Last post by Arnim on June 14, 2017, 10:38:55 am »
Hi Evgeniy,

I don't think there is a general recommendation, but the recipe is quite simple. Take for a start really huge cbasis and then remove functions (or optimise them with the cbasopt script) while monitoring the errors.

In your case, I would say you could set up a small model system and start with the aug-cc-pV5Z cbasis, then go down to aug-cc-pVQZ and aug-cc-pVTZ. If the error with the TZ with respect to the 5Z is acceptable, then you are done.

Hope that helps,

Arnim



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Escf and Egrad / Temperature of Raman scatt. cross sections
« Last post by Punix on June 09, 2017, 09:34:59 am »
Dear TM users,

Is there a way to manipulate the vibrational temperature of your Raman scatt. cross sections in the intense program. It automatically prints them out at 298.15 K and of course I can recalculate them for a different T myself but I was just wondering if there might be a command or addition of something to the program that would already do that.

Thanks,
Punix
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TURBOMOLE Forum General / Re: IRC in turbomole
« Last post by uwe on June 07, 2017, 11:20:11 am »
Hi,

the module which does IRC is called DRC. To get its options (especially the one to use IRC) please just call

DRC -h

on the command line. Basically all you have to do is to start DRC in the directory where you have successfully optimized your transition state and checked with a frequency calculation that you are at the TS.

Regards,

Uwe
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Ricc2 / Re: cc2 triplet excitation energies
« Last post by evgeniy on June 06, 2017, 10:50:49 am »
Hi Arnim,

Many thanks for your reply. In relation to my question, I wonder if there is
a  well-defined and reliable recipe  what cbas is to use in general if there
is no optimized cbas for a particular basis set. For example, for Pople's
basis sets, like 6-311++G**.

Best regards,
Evgeniy
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TURBOMOLE Forum General / IRC in turbomole
« Last post by inozerox on June 06, 2017, 03:11:28 am »
Hello everyone

It's me again!! I have another question

How Can I perfom an IRC calculation in turbomole?

Thanks in advance
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Ricc2 / Re: cc2 triplet excitation energies
« Last post by Arnim on June 01, 2017, 02:48:29 pm »
Hi Evgeniy,

actually for now (version 7.1) there are no optimized cbasis sets for the dhf-series.
For some elements the dhf are equal to def2. In these cases the def2-cbas can be chosen, but in the other cases not.
Then you could try the def2-TZVPP or def2-QZVPP cbasis. But do some convergence tests on smaller model systems to ensure the performance.

Best,

Arnim
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Define / No cc-pVDZ-PP auxiliary basis for Iridium
« Last post by evgeniy on June 01, 2017, 01:46:39 pm »
Hello,

I was surprised that for Iridium (Ir) there is no cc-pVDZ-PP auxiliary basis, whereas there is the
(larger) cc-pVTZ-PP one. I am curious what is the reason of the absence of the cc-pVDZ-PP?

Regards,
Evgeniy
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Ricc2 / Re: cc2 triplet excitation energies
« Last post by evgeniy on May 30, 2017, 03:14:47 pm »
Dear Arnim,

I am interested in adc(2) excited state calculations with account for spin-orbit coupling, using ecp with a 2-c basis.
I wonder what auxiliary basis set is to choose in the case of 2c (dhf-SVP) "main" basis?

Best regards,
Evgeniy
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Aoforce and Numforce / $maxcor in distributed parallel aoforce calculation
« Last post by Jerry on May 30, 2017, 12:06:19 pm »
Hi,
I am running an aoforce calculation on 48 cores distributed over several nodes with $maxcor=2000.  In this case, does $maxcor correspond to memory per core (total memory = 48*2000MB) or to the total memory for the calculation?

Best regards,
Jerry

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