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Hi Tian,
Now, this makes me confused. So if it doesn't print those coefficients at all then how these TDM and corresponding TrEsp charges are calculated ....? This only means these TrEsp charges are wrong...isn't it...? So, basically, I can't deal with ORCA to calculate TrEsp charges at moment.. right...?
Best,
Sayan
Hi Tian,
Thanks. Using your procedure I can calculate TrEsp charges. However, as you said TDM calculated by multiwfn may not be always reasonable using the latest version of ORCA. At the moment, I am using ORCA 4.0.1.2 which is the quite latest version. So, so should I use some older versions of ORCA (the older version installed in our machine is 2.9.1) to calculate TrEsp charges or this version is okay...?
Thanks.
Best,
Sayan
Hi Tian,
Sorry to disturb you again. At the moment I can successfully calculate the TrEsp charges using Gaussian and Multiwfn. However, I need to calculate the TrEsp charges using ORCA+Multiwfn. I know multiwfn can handle .molden input which can be generated from ORCA directly. However, I need to know about the input file of orca to calculate the transition density for my state of interest. Just like in Gaussian, you showed in your example density=transition=state of interest.
So, do you know any similar kind of thing is available in ORCA.. as in orca we need to mention nroot for total no of the excited state, but how can I extract the state of interest...? Do you have any solution for this...?
Thanks.
Regards,
Sayan
Hi Tian,
Thanks. I did the transition dipole moment (TDM) test with the TrEsp charges obtained from previous skill and this new skill, and I am pleased to inform that I am getting the same result for TrEsp_TDM.
However, I should tell you that in the manual (skill2) you have mentioned that 1 // Start one-stage ESP fitting calculation with customized constraint. This should be 2 instead of 1, as during my calculation by pressing 2, I am getting one-stage ESP fitting. Hope you understood.
Thanks again. It really solves my problem in TrEsp coupling calculations.
Best,
Sayan
Hi Tian,
Thanks for your reply. I will be waiting to use this feature in the upcoming release of Multiwfn.
Best,
Sayan
Dear all,
I want to calculate TrEsp charge for bacteriochlorophyll molecule using the Multiwfn package. I have cut the tail and optimized the structure in Gaussian package and then calculated the transition density for my first excited state transition. So, I have a .wfn file, which I can use to calculate the TrEsp charge and I successfully did that. However, in this process it provides transition charge for each atom including H. However, I don't want the transition charge of H atoms, I want to take it as zero for my coupling calculation, so I want to constraint over it, so that the total transition density should be constant but it will provide TrEsp charges for heavier atoms.
Can you please suggest how should I proceed to get the TrEsp charges only for heavier atoms, not for H atoms....? Any suggestion would be helpful. Thanks.
Regards,
Sayan