Multiwfn forum

sayan307

Member

Registered: 2019-01-14

Posts: 38

TrEsp Charge Calculation constraining H as zero charge

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

Last edited by sayan307 (2019-07-15 10:19:15)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: TrEsp Charge Calculation constraining H as zero charge

Dear Sayan,

In principle this could be done via RESP module of Multiwfn, but I need to slightly modify the code to make this feasible. Modification will be done in recent days, I will let you know when the updated code is ready to use.

Best regards,

Tian

sayan307

Member

Registered: 2019-01-14

Posts: 38

Re: TrEsp Charge Calculation constraining H as zero charge

Hi Tian,

Thanks for your reply. I will be waiting to use this feature in the upcoming release of Multiwfn.

Best,
Sayan

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: TrEsp Charge Calculation constraining H as zero charge

Dear Sayan,

I am pleased to inform you that modification of the code has been finished, I have updated the Multiwfn 3.6(dev) on the website, please download and have a try. I also updated Section 4.A.9 of the manual, please check the newly added "Skill 2" part in this section, you will know how to constraint charge of each hydrogen to be zero in the TrEsp fitting process.

Best regards,

Tian

sayan307

Member

Registered: 2019-01-14

Posts: 38

Re: TrEsp Charge Calculation constraining H as zero charge

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,624

Website

Re: TrEsp Charge Calculation constraining H as zero charge

Dear Sayan,

Yes, it is my typing error. I will fix the manual, thank you.

Tian