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91
Define / Re: Analysis of MOs in terms of particular AOs (basis funcstions)
« Last post by evgeniy on September 06, 2018, 07:46:41 pm »
Dear Uwe,

Thanks for your reply. I will try that way.

By the way, I have a related question.  Don't you happen to know
why there are sometimes negative contributions from the basis functions
in the Mulleken population analysis. For example like this:

    22a'       energy/a.u.:     -0.4962665
   1ir     0.20219   0.20063   0.00000   0.00068   0.00087   0.00001
   2c      0.13295  -0.00256   0.12903   0.00624   0.00024
   3c      0.13295  -0.00256   0.12903   0.00624   0.00024
   4c      0.13295  -0.00256   0.12903   0.00624   0.00024
   5c      0.13295  -0.00256   0.12903   0.00624   0.00024
   6c      0.13295  -0.00256   0.12903   0.00624   0.00024
   7c      0.13295  -0.00256   0.12903   0.00624   0.00024
   8c      0.18431   0.00269   0.17219   0.00926   0.00017
   9c      0.18431   0.00269   0.17219   0.00926   0.00017

Normally, there shouldn't be negative contributions. So,  I guess, it is sort of an artefact due to the Mulliken anlysis.

Best regards,
Evgeniy
92
Define / Re: Analysis of MOs in terms of particular AOs (basis funcstions)
« Last post by uwe on September 06, 2018, 03:39:19 pm »
Hi,

in principle you could use the tool tm2molden with the mostat option:

tm2molden mostat

or

tm2molden mostat 149-153,155

to print the data just from the list of selected molecular orbitals (use the eiger script to see which numbers are virtual).

But this will print the contributions only if they are larger than 1%. To change the threshold, add another option to tm2molden:

tm2molden mostat 150-160 above 0.00001

or

tm2molden mostat 150-160 above 1e-5

(smaller than 1e-5 will not help anymore as the print format  is "0.001 %")

If you run into problems or if the output does not help as expected, just contact the Turbomole support to get a modified version (email address as usual).

Regards,
Uwe

93
Define / Analysis of MOs in terms of particular AOs (basis funcstions)
« Last post by evgeniy on September 05, 2018, 05:12:08 pm »
Hello,

I am intrested in analysis of a HF MO in terms of atomic orbitals (basis funstions)  contributions.
More precisely, I am interested in the weight of certain (diffuse) basis functions in different virtual orbitals.
How could one do this best? I tried to separate those basis funstions, setting them on
a ghost atom and running just dscf with Mulliken population analysis ($pop mo ...). However, in this case
the ghost atom coincides with a real atom and Turbomole does not seem to be able to handle such
a situiation - I could not make it run. I wonder if there is some other way, except for doing it manually.

Best regards,
Evgeniy
94
Define / Re: Guess/starting orbitals for Iridium for all electron basis
« Last post by evgeniy on August 23, 2018, 12:28:46 pm »
Hi Uwe,

Thanks for the hint to get the EHT guess.

Best,
Evgeniy
95
Define / Re: Guess/starting orbitals for Iridium for all electron basis
« Last post by uwe on August 22, 2018, 03:32:52 pm »
Hi,

the basis sets themselves are also available here:

https://cosmologic-services.de/basis-sets/basissets.php

But there, the data for the EHT guess is not included. It is perhaps easiest to download the latest Turbomole/TmoleX demo version from the COSMOlogic web site and use the basis set library from there.

Regards,

Uwe
96
Define / An old question concerning non standard cbas
« Last post by evgeniy on August 20, 2018, 02:03:21 pm »
Hello,

I have a non-standard main basis and a related to it auxilary basis (cbas), which hopefuly should give a sufficient/appropriate  accuracy.
Now I want to aurgument the main basis by 3 diffuse functions in each shell, i.e. I want to add 3s-, 3p-,  3d-, and 3f- diffuse functions to the main basis,
with the exponent obtained in even-tempered way. The question is how to augment the auxilary basis to be consistent with the augmented main basis?
Would it be OK/appropriate for that to add to the auxilary basis the same number of diffuse functions as added to the main basis, with exponents also obtained
in even-tempered way? Thanks in advance!

Best regards,
Evgeniy
97
Define / Re: Guess/starting orbitals for Iridium for all electron basis
« Last post by evgeniy on August 20, 2018, 11:40:27 am »
Hi Antti,

Thanks for your reply. I am using TM7.0.2 at the moment, which seems to be the highest version we have.
Well, I managed to circumvent the problem by using hcore, and it seems to have converge to the right energy.

Best,
Evgeniy
98
Define / Re: Guess/starting orbitals for Iridium for all electron basis
« Last post by antti_karttunen on August 17, 2018, 07:37:56 am »
Hi Evgeniy,

Which version of Turbomole are you using? Recent versions like 7.2 and 7.3 include all-electron basis sets such as x2c-SVPall and the basis file $TURBODIR/basen/ir also includes corresponding EHT data "d7_all". I tried with version 7.2 and I correctly get the EHT guess for all-electron basis set.

Best,
Antti
99
Define / Guess/starting orbitals for Iridium for all electron basis
« Last post by evgeniy on August 16, 2018, 05:59:40 pm »
Hello,

I wonder how one can get guess/starting orbitals for Iridium in the case of all electron basis.
When choosing usual "eht" I get:

NO MORE DATA AVAILABLE FOR EHT !!
 FOR A SECOND CHANCE HIT  >return<  OR
 ENTER  q  TO QUIT THE EHT SECTION

Many thanks!

Best regards,
Evgeniy
100
Define / Ion Pairing
« Last post by ali.raza1989 on August 16, 2018, 12:09:23 pm »
i want to find the ion pairing between anion and cation. how i insert charges on both moiety?
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