Recent Posts

91

Aoforce and Numforce / NumForce/aoforce : Could not find file <hessian> ?

« Last post by Bibin_Jose on October 12, 2023, 01:21:34 PM »

Hi, I was trying to calculate vibrational frequencies for ground state optimized geometry using  NumForce (NumForce -central -d 0.01 -ri -c), but the following error appeared.

Image              PC                Routine            Line        Source
sammler            0000000000F6F02B  Unknown               Unknown  Unknown
sammler            0000000000FA3798  Unknown               Unknown  Unknown
sammler            0000000000418942  getgrad_                  475  sammler.f
sammler            0000000000415100  MAIN__                    291  sammler.f
sammler            0000000000410322  Unknown               Unknown  Unknown
libc-2.31.so       0000148EF9C5D083  __libc_start_main     Unknown  Unknown
sammler            0000000000410229  Unknown               Unknown  Unknown
mv: cannot stat 'hessian': No such file or directory
mv: cannot stat 'dipgrad': No such file or directory

The error pointed to the numforce/Kraftwerk/xp01.grad. While checking the log file I can see the following,

data group $actual step is not empty
 due to the abend of ridft


 this is only a subsequent error message
 check reason for abend in the other output files ...

 use the command  'actual -r'  to get rid of that


========================
 internal module stack:
------------------------
    rdgrad
    turbo_setup
========================

  CONTRL dead = actual step
 rdgrad ended abnormally

The control have the following keywords,

$hessian (projected)  file=hessian
$dipgrad  file=dipgrad

I am using Turbomole version 7.7  How can I solve this error and make NumForce run smoothly ?

92

Define / Re: Ired crashes define

« Last post by Michael_Patzschke on October 12, 2023, 06:57:32 AM »

Hello Arnim,

thank you very much for your fast reply. The metric -3 did the trick! I had seen an earlier question in the forum where a similar problem was reported and solved by using metric 1. But I was not aware, that negative values were an option...

Anyway, the optimisation runs smoothly now and I am grateful for the help.

Kind regards,
Michael

93

Define / Re: Ired crashes define

« Last post by Arnim on October 11, 2023, 04:47:01 PM »

Hello,

you could try use a different metric and then run define again.
Like this:
$redund_inp
  metric n

with n= -3...3

Cheers
Arnim

94

Define / Ired crashes define

« Last post by Michael_Patzschke on October 11, 2023, 04:00:25 PM »

Hello,

I am trying to define internal coordinates with ired, but this results in a crash. I have tried to change the offending structure slightly, I have preoptimized the structure using xtb. I have run an optimisation using cartesian coordinates. But whatever I try, I get the same error. The message is as follows:

Code: [Select]

ired
     geoired.f after prepare_subunits.f
        final subunits_late   F
      nsub    1
        final exact_ortho   F
     START LOOP OVER SUBUNITS

internal coordinate no.      2
 :


this <bend> is a very straight one, really !

 INTERNAL COORDINATE     2 BECAME ILL-CONDITIONED !

========================
 internal module stack:
------------------------
    define
    geospy
    geoired
========================

 allcas: INTERNAL COORDINATE IS ILL-CONDITIONED
 define ended abnormally
 define ended abnormally
program stopped.


I would be grateful for any information, how to circumvent the problem.

Best regards,
Michael

95

Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools / Re: Population analysis new vs old (moloch)

« Last post by Arnim on September 28, 2023, 06:20:05 PM »

Hello Robin,

for 1 and 3, I don't really know. But for point 2, please note, that you can run 'ridft -proper', if you have converged orbitals. This will skip the SCF part.

Cheers,
Arnim

96

Ridft, Rdgrad, Dscf, Grad / Re: Severe Error during Ridft HFC Calculations

« Last post by jcardol on September 27, 2023, 12:41:52 AM »

Hi!

Thanks for your advice and insights Uwe  ,

1. I've changed the tcsh script code for the one you have written.

2. I follow the Turbomole 7.7 User Guide (Section 18.1) where it starts with a UHF/UKS calculation employing the X2C ($rx2c) and finite nucleus model ($finnuc). So I ran a dscf and afterwards through the use of gtensprep.sh a ridft calc was prepared and sent for each vector (x,y and z), so I guess these would be two consecutive ridft calculations then?

3. I've implemented your cleaner code changes to the script as well.


I've run a test with your changes in the script and works perfectly.
Thank you for your time!

Joan

97

Riper / Re: NumForce using riper

« Last post by uwe on September 26, 2023, 06:12:21 PM »

Hi,

oh, Antti already pointed to phonopy in your other post...

Thanks, Antti!!

98

Riper / Re: NumForce using riper

« Last post by uwe on September 26, 2023, 06:10:55 PM »

Hello,

just a hint: If you are interested in vibrations/phonons of periodic systems please see: https://phonopy.github.io/phonopy/

Best regards, Uwe

99

TmoleX - general topics / Re: NMR only calculates H atoms

« Last post by uwe on September 26, 2023, 04:06:41 PM »

Hello,
that seems to be a bug that needs to be fixed. The $nucsel keyword stays in the control file even if an NMR shieldings calculation is started.
I'd recommend to send a bug report to BIOVIA support.

100

TmoleX - general topics / NMR only calculates H atoms

« Last post by Michael_Patzschke on September 26, 2023, 02:19:05 PM »

Hello,

I am trying to use TMoleX for NMR shielding calculations. When I choose NMR in the "Start JOB" part, there are no further options to choose the nuclei the shielding tensor should be calculated for. The program automatically chooses $nucsel "h" and there seems to be no way to change this behaviour. Is there any way to choose the nuclei or at least to calculate the shielding for all nuclei? I know, I could use a text editor to change the nucsel line before submitting, but this somehow seems to defeat the purpose of a GUI.

I am using the latest version of Turbomole and TMoleX.

Kind regards,
Michael