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I suggest that you contact directly the support or the developers.
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ccsdf12 / Re: CCSD single and doubles amplitudes
« Last post by christof.haettig on March 24, 2024, 05:02:11 PM »
The file with the singles amplitudes can be read and converged to ASCII with the ricctools program. But there is no such option yet for the doubles amplitudes.
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ccsdf12 / Re: Two particle density matrix generation
« Last post by christof.haettig on March 24, 2024, 04:58:58 PM »
No. Sorry, this is not implemented.
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Ricc2 / Re: Geometry optimization of the lowest triplet state
« Last post by christof.haettig on March 24, 2024, 04:53:44 PM »
The MP2 codes in TURBOMOLE can't do geometry optimizations for restricted open-shell Hartree-Fock reference functions. That is only possible of unrestricted Hartree-Fock references. You can set that by requesting parallel spins for the ``unpaired`` electrons through $alpha shells and $beta shells and then do the geometry optimization as usual for UHF-based MP2.
But you need to check the Hartree-Fock output for the amount of spin-contamination...
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TURBOMOLE Forum General / Re: Two-photon absorption calculations
« Last post by christof.haettig on March 24, 2024, 04:48:49 PM »
Is your question related to any of the TURBOMOLE programs (escf or ricc2) or do you just ask generally?
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COSMO-CC2 is implemented in ricc2 and available in the release versions since some years within the post-SCF coupling scheme.
The problem is that you use cosmoprep and cc2cosmo which were coded for Lunkenheimer and Koehn for COSMO-ADC(2) with the PTED coupling scheme. The name of cc2cosmo is misleading, yes, but it wasn't my idea... It should have been called something like pted.

How to use COSMO-CC2 with the post-SCF coupling scheme is described in the documentation.
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Ricc2 / Re: CC2 with COSMO for excited states
« Last post by christof.haettig on March 24, 2024, 04:37:03 PM »
COSMO-CC2 is available for excitation energies (not gradients) in ricc2 since some years within the post-SCF coupling scheme. The problem of your calculation was that your input asks for the PTED coupling scheme which is only implemented for ADC(2).
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Escf and Egrad / Re: egrad density difference (ed.plt)
« Last post by christof.haettig on March 24, 2024, 04:31:52 PM »
If a single one-electron transition dominates the excitation from the ground to the excited state, you can indeed construct the so-called orbital-unrelaxed difference density from the orbitals.
The egrad program should plot the orbital-relaxed difference density, which is usually a better approximation.
You can do that without doing a geometry optimization, just calling egrad once for the current geometry. The gradient that it computes in addition to the orbital-relaxed density will not cost that much extra. The most costly step is the solution of the Z-vector equations that is needed for the density.

Constructing the density from the orbitals becomes complicated when several orbital transitions contribute significantly since also the phases of the orbitals matter.
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Ridft, Rdgrad, Dscf, Grad / Re: Density plots from DSCF
« Last post by uwe on March 13, 2024, 10:02:35 PM »
Hi,

the best option (well, I am obviously a bit biased) is to use TmoleX. That is the native graphical user interface of and for Turbomole. It is usually part of Turbomole distributions and comes as an own installer for Windows, MacOS or Linux.

There you can either read in the whole job directly and then have the plt files ready to be visualized. Or, a bit less intuitive but more lightweight is to use COSMObuild as stand-alone tool. It is also integrated in TmoleX but can be started separately and independently too.
In COSMObuild you have to read in both the plt file and the coordinates to get the same visualization as in TmoleX.

TmoleX is also available in the free DEMO version from the 3DS site: https://discover.3ds.com/free-download-biovia-turbomole-demo-version

By the way: If you see plv instead of plt files - it is the very same format but can also contain vector fields. For scalar properties like densities it is identical to plt, so renaming plv to plt should work.
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Ridft, Rdgrad, Dscf, Grad / Re: Density plots from DSCF
« Last post by antti_karttunen on March 13, 2024, 09:26:51 PM »
Hi Cody,

I would recommend VMD for visualizing plt files (https://www.ks.uiuc.edu/Research/vmd/). Some guidelines and VMD scripts are available at https://wiki.aalto.fi/display/IMM/Excited+state+analysis+of+borazine, although they are primarily for visualizing plt files from egrad.

Best,
Antti
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