RS2C calculation

[behnam nikoobakht]

Hello,

I am trying to compute the excitation energies using RS2C with XMS=1.

I got the following error:  The problem occurs in readm.

Any help would be appreciated.

Best regards

Behnam

[behnam nikoobakht]

Hello

This is just reminder regardimg my email sent a while ago. Please see below.

Thank you

[Peterson, Kirk]

Dear Behnam,

 

I reproduce this with the latest version.  I'm not exactly sure why, but if you use rs2 rather than rs2c it completes successfully.  Perhaps since you have no closed shell orbitals outside of the default frozen core.

 

regards,  -Kirk

 

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of behnam nikoobakht <bniko...@gmail.com>
Date: Tuesday, June 11, 2024 at 10:10 PM
To: molpr...@googlegroups.com <molpr...@googlegroups.com>
Subject: [molpro-user] Fwd: RS2C calculation

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[behnam nikoobakht]

Dear Krik,

Thank you for your reply. Do you mean that you did the  rs2c-XMS calculation using the latest version of molpro? or you did the RS2 calculation with the latest version of molpro? I was wondering what the recent molpro version is (2024.1) .

I do not think that the problem comes from the closed shell orbitals outside of the default frozen core, because I could run the calculation when I use the C2v point group.

Behnam

[behnam nikoobakht]

Thank you for clarifying the issue. I also ran my input again with the recent molpro version using the RS2-XMS method.

There is another issue regarding this calculation. In the input file, I requested three roots for the first wavefunction. The calculation ended normally. However, only the first root is considered in the output file.  Did I miss something? I attached the output.

Thank you

Behnam

On Wed, Jun 12, 2024 at 12:42 PM Peterson, Kirk <kipe...@wsu.edu> wrote:

Dear Behnam,

 

yes, I ran it with 2024.2 (developer's version of the public release, 2024.1).  rs2c-XMS doesn't work as you reported, but rs2-XMS does work.

 

regards,  -Kirk

[Peterson, Kirk]

That's odd, what if you just use the default for the state directive, i.e.,     state,3