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41
Escf and Egrad / Re: evGW issues
« Last post by martijn on September 25, 2020, 12:05:11 PM »
Thanks Christof! Changing mxdiis to 12 did the job.

Best,

Martijn
42
Miscellaneous / Re: Reference state of DFT-calculated energies
« Last post by uwe on September 18, 2020, 11:48:53 AM »
Hi,

COSMO is not changing the reference for the calculated energies. The answer is thus simply: "Same as for gas phase calculations".

But I think a better view on the reference is to assume the same number of nuclei and electrons as in the calculation, but all having an infinite distance to every other particle. For the COSMO energy the zero reference is therefore for the case of 1) no charges at all or b) no cavity.

Thinking of it a bit further, this would mean that the cavity is infinitely far away from any charge. But the cavity has to be there as it is introduced artificially and the exact shape and position is not derived from first principles (well, technically and empirically it is determined by the position of the nuclei of course).

This is my understanding and it might be incorrect. In that case I'd be very happy to learn from experts.
43
Define / Re: EHT for copper
« Last post by uwe on September 10, 2020, 07:50:46 PM »
Hi,

there can be more than one set of atomic orbitals that can be used as input for the Hückel step. If more than one definition is stored in the basis set library, define asks which one to use.

Regards,

Uwe
44
Define / Re: EHT for copper
« Last post by agnesst on September 10, 2020, 04:15:26 PM »
Thank you!

Adding control file with these two lines:
$tmole
$end

helped.

But what is the reason of this problem for copper?
45
Miscellaneous / Reference state of DFT-calculated energies
« Last post by Glxblt76 on September 10, 2020, 09:30:00 AM »
Dear all,

Some people in my project require me to specify what the reference state for the calculated energies is. Specifically, in a cosmo file, I find the property "  Total energy corrected [a.u.]  =     -538.2691269347" under the keyword "$cosmo_energy".

Well, the question may be basic, but I don't have a straightforward answer to it. To me, this represents the energy level of the molecule in the COSMO continuum. But this energy level has to be calculated as a function of some sort of reference. The question is: what is, exactly, this reference? In which state are the nuclei and atoms before they form the molecule? A connected question is: is this reference state different with different DFT functionals? i. e. are the differences in value between those found in cosmo files obtained from, e. g., TZVP and TZVPD-FINE basis sets only due to the refined description of interactions of the latter, or are they also due to a different reference state being chosen?

Is the answer "free nuclei and electrons in vacuum"? (which would imply that the reference state is the same for any functional, then).

I don't know if my question is clear, but I long for an accurate and unambiguous answer to give to my partners for this question.

Best regards.
46
Define / Re: EHT for copper
« Last post by uwe on September 08, 2020, 04:32:01 PM »
Hi,

two options:

  • tell define that you want to run in non-interactive mode to avoid such kind of queries by adding $tmole to the control file (or start from a control file which just contains $tmole and $end). Another keyword which does the same job is $runbatch.
    This works for all Turbomole versions not older than 10 years.

  • use the latest version of Turbomole, V7.5, and prepare a simple input file without invoking define. The control file just has to contain a very small number of keywords which do not depend on the coordinates and elements, then start directly the job you want to run (e.g. jobex).

Regards,
Uwe
47
Define / EHT for copper
« Last post by agnesst on September 08, 2020, 03:33:04 PM »
Hi,

I would like to ask why sometimes, when going through define, (if you have copper in your system), in  OCCUPATION NUMBER & MOLECULAR ORBITAL DEFINITION MENU, after choosing 'eht', Turbomole is asking two questions?

"1)

PROVIDING EHT AOS FOR THE FOLLOWING SET OF ATOMS :
     1 cu           2 cu

 FOUND   2 SUITED DEFINITIONS OF ATOMIC ORBITALS FOR cu :

 2D(DZ)   basis=cu DZ.2D
 2S(DZ)   basis=cu DZ

 2D(DZ) :
 DO YOU WANT THESE ?   DEFAULT=y  REPEAT=&

2) DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ?
 DEFAULT=y   HELP=?"

And sometimes it is only one question.

"DO YOU WANT THE DEFAULT PARAMETERS FOR THE EXTENDED HUECKEL CALCULATION ?
 DEFAULT=y   HELP=?"

In this situation it is hard for me to prepare defining script for my molecules. Randomly asking one or two questions it influences my system by changing charge and multiplicity...

To help myself I commented  '2S(DZ)   basis=cu DZ' in cu file in TurboMole basen directory.

But why this problem appears? And what could be a proper solution for that?

Thanks!
48
Ricc2 / Two-photon absorption using RI-CC2
« Last post by mehboob on September 08, 2020, 01:41:37 AM »
Respected users,

I'm trying to prepare an input file for a two-photon absorption calculation at the RI-CC2 level of theory using "define". But I'm lost actually. As mentioned in the manual, the two-photon calculations can be run using escf but I'm unable to make my way to this part using define. Actually I used "ex" but it leads to rpas, ciss, urpa, ucis methods but there is no option for RI-CC2. Any help would be highly appreciated.

Best regards,
Mehboob
49
Escf and Egrad / Re: evGW issues
« Last post by chris.hol on September 04, 2020, 11:34:23 AM »
Good to hear that it worked out in most cases!
Hm, in that one failed case this looks like the DIIS procedure failed to update (with specifically the LU decomposition of the DIIS matrix failing, and it may be a bug, I have to investigate this closer). You could try to set mxdiis to a different value in this case (try 4 or 12), it may run through for the moment - but indeed this should not happen. Also, make sure to delete any qpenergies file from previous runs before restarting (or rename them if you want to keep them for safety). Unfortunately I did not encounter this error yet  :(.

All the best
Christof
50
Escf and Egrad / Re: evGW issues
« Last post by martijn on September 03, 2020, 12:58:22 AM »
Thank you very much Christof. The combination of 7.5 and mxdiis 8 does the trick in all the problematic cases, except for one that now stops after 5 evGW cycles with the following error message:

========================
 internal module stack:
------------------------
    escf
    gworbitals
========================

 ZERO PIVOT - MATRIX SINGULAR
 escf ended abnormally


What could be the reason for this singularity? Looking at the quasiparticle energies at the end of each of the cycle, it appears that the calculation was converging fine:

e(qp,HOMO) =                      -6.356712 eV
 e(qp,LUMO) =                      -2.021820 eV
--
 e(qp,HOMO) =                      -6.579821 eV
 e(qp,LUMO) =                      -1.993222 eV
--
 e(qp,HOMO) =                      -6.593815 eV
 e(qp,LUMO) =                      -1.990465 eV
--
 e(qp,HOMO) =                      -6.594240 eV
 e(qp,LUMO) =                      -1.990462 eV


Thanks,

Martijn
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