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Hey guys!

I came upon a puzzling "feature" of the t2x script. See below my results of t2x -c and the last entry of t2x:

t2x:

6
 Energy =    -475.2662961282
 F    1.3809469   -1.0945653   -0.0000000  0.00   -0.0011503    0.0012745    0.0000000
 C    0.6600148    0.0000000    0.0000000  0.00    0.0018920    0.0000000   -0.0000001
 F    1.3809469    1.0945653   -0.0000000  0.00   -0.0011503   -0.0012745    0.0000000
 C   -0.6600148   -0.0000000   -0.0000000  0.00   -0.0018920    0.0000000    0.0000001
 F   -1.3809469   -1.0945653    0.0000000  0.00    0.0011503    0.0012745   -0.0000000
 F   -1.3809469    1.0945653    0.0000000  0.00    0.0011503   -0.0012745   -0.0000000

t2x -c:

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Energy = -475.2662962055
F     1.3808817   -1.0945270    0.0000000
C     0.6600139    0.0000000   -0.0000000
F     1.3808817    1.0945270    0.0000000
C    -0.6600139   -0.0000000    0.0000000
F    -1.3808817   -1.0945270   -0.0000000
F    -1.3808817    1.0945270    0.0000000

You will see differences in the coordinates and the energies. These are quite small and especially for the coordinates presumably negligible. But my questions are: Where does this difference come from and which results are the "more right" ones? I might add, that I use turbomole version 7.1. I very much thank you in advance!

Best regards
Roger
2
Aoforce and Numforce / Re: Aoforce restart?
« Last post by uwe on September 26, 2020, 12:31:56 pm »
Hello,

aoforce does a restart by default. There are a couple of checkpoints where the restart data is saved to disk, and the last complete checkpoint is used automatically. There should be a keyword $restart force in the control file, and if a new start of aoforce find this keyword, it will read in all available intermediate results.

If the calculation takes very long, check if the amount of memory ($maxcor) is sufficient. In the output of aoforce, there is a section:

 Blocking parameters
 shells:
    index      start shell   last shell  start bf    last bf    #bf
       1             1          90             1        252    252
etc.

If there is more than one line, aoforce cannot use a sufficient amount of memory to do the whole job in one sweep, and it divides the tasks into individual blocks. The more blocks (lines) you have, the longer the job will take - but it will finish sooner or later and not stop due to insufficient memory.

The hopefully good news is that for large systems the generation of dS, g_sxi_a, etc. is the most time consuming step and the subsequent CPKS iterations will not take as much time.

Good luck!

3
Aoforce and Numforce / Aoforce restart?
« Last post by agnesst on September 25, 2020, 02:27:56 pm »
Hi,

Is there a possibility to restart aoforce calculation? (I use TM 7.4)
If I already have generated the large files dS, dF, g_sxi_a, rhs_a, sxi_a, etc.? (Which takes ages to generate them for big system...)
Not to have to start from the beginning?

I would be grateful for answer and help.
Thanks!
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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
5
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.
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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
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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?
8
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.
9
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
10
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!
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