Recent Posts

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11
Installing the Program / Re: Add an modified XCfun version?
« Last post by uwe on March 07, 2019, 09:45:56 am »
Hi,

yes. To get a copy of Turbomole which can be used with external XCFun versions, just contact the Turbomole Support.

Regards,

Uwe
12
Installing the Program / Add an modified XCfun version?
« Last post by Robin1991 on March 06, 2019, 11:24:43 pm »
Hello,

is it possible to link the own compiled and modified version of XCfun to turbomole binary?

thx in advance,
Robin
13
Armin,
I used your scheme and obtained density like
cc2-gsdn-1a-000-total.cao
but no density of excited states
Now I'm waiting results after
xgrad states=(a 1-3)
in the section $excitations
14
Thank you, Armin!
I will try.
If I want to get more than 1 EDD for excited states at the same time
should I write, for example state=(a 1-3)?
Which difference is between
geoopt model=adc(2) state=(a 1)
in the section $ricc2
and
 xgrad states=(a 1-3)
in the section $excitations ?
I started both to check but, anyway, your answer is interesting
Vladimir
15
Hi,

no, unfortunately, Hirshfeld charges are not available (date of this status: February 2019).

Sorry,

Uwe
16
Riper / Re: Convergence problem
« Last post by antti_karttunen on February 27, 2019, 09:32:07 am »
Hi,

In your $riper data group, you have the keyword "sigma 0.01" (Fermi smearing). I have not personally checked out the behavior of this keyword, but at least in the molecular case, the use of Fermi smearing typically changes the occupation to the lowest-eneryg occupation. You can force a certain multiplicity with the "desnue" keyword:

The optional keyword desnue can be used within the $riper data group to constrain the number of unpaired electrons. This can be used to force a certain multiplicity in case of an unrestricted calculation, e.g., desnue 0 for singlet and desnue 1 for dublet.

Please see the manual for further information (Chapter 7.2.4)

Best,
Antti
17
Riper / Re: Convergence problem
« Last post by eliseo on February 26, 2019, 07:31:23 pm »
Hi again,

   Thank you Antti. Now, I have a problem with the orbital occupation in the control file I have

alpha shells
 a       1-332                                  ( 1 )
$beta shells
 a       1-324                                  ( 1 )

  all the parameters seem to perform an unrestricted calculation (define creates alpha and beta files....)
but in the job.last

         ------------------ Fractional Occupations ----------------
           UHF calculation with a single Fermi level for both spins
           Fermi level           =             -0.1608418607
           alpha Electrons(/UC)  =            328.0000000000
           beta  Electrons(/UC)  =            328.0000000000
           Current HOMO-LUMO gap =     0.90223E-01
         ----------------------------------------------------------

              +--------------------------------------------------+
              |                SCF iteration    1                |
              +--------------------------------------------------+

          Number of electrons from P*S  =   655.99999999978832

          Numerical integration of the XC term:
          Number of alpha electrons     =   328.00008873660437
          Number of beta  electrons     =   328.00008873660437

and the energies are equal to those of the restricted calculations. Any suggestion??

    best wishes, thanks a lot

                  Eliseo

18
Hi,

a minimal input would look like this.
For the relaxed excited state density add this: 
$ricc2
  adc(2)
  geoopt model=adc(2) state=(a 1)
$excitations
  irrep=a nexc=1
The file with the relaxed density is adcp2-xsdn-1a-001-total.cao.
And additionally for the ground state density this:
$response
  gradient
The relaxed density is then called mp2-gsdn-1a-000-total.cao.

Cheers,

Arnim


19
Parallel Runs / Re: Parallel MPI execution: license issue
« Last post by uwe on February 22, 2019, 06:30:02 pm »
Hi,

the license file is valid for the machines you have provided a host-ID for. So if you only sent the host-ID of the master node, only the master node is enabled. All other nodes have a different host-ID and thus will refuse to run. So you either need to generate host-IDs of all nodes or use a different license scheme - but this is why you have to contact your reseller or COSMOlogic directly.

Regards,
Uwe
20
Well, I see my question was too long.
The main question is how should I reorganize the control file in order to calculate difference densities based on canonical MOs?
The manual recommendations don't work because there are not necessary files after ADC(2) calculation of excited states.
EDD requires to have a file  cc1td-<type>-<mult><irrep>-<number>
I tried minimum
$excitations
  irrep=a nexc=12
  spectrum states=all operators=diplen,qudlen
then added
 xgrad states=(a 1-3)
that allowed me to get two new types of files
adcp2-xsdn-1a-00*-total.cao
adcp2-xs1d-ur-1a-00*.cao
but no file with *gs*
When I involved
 exprop  states=all  operators=diplen,qudlen
calculation switched the to CC2 level automatically but some *gs* file with appeared.
I have no other ideas and can't find a help.
Could anyone give me a fruitful advise?
Thank you!
 
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