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zorkzou / Molden2AIM

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
MIT License
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Generating .47 file from Molcas #1

Open tjduigna opened 8 years ago

tjduigna commented 8 years ago

I would like to generate an NBO .47 input from the molden file that is created during a Molcas calculation. I have tested Molden2AIM with a methyl radical, and a ZrO2-. These work well and I don't have to specify that the [PROGRAM] is MOLCAS. The Zr example is in an ANO-RCC-minimal basis, with a total of 37 spherical basis functions. Thus, the spherical transformation is working correctly (at least for d functions). My interest is in a uranium complex, which includes f and g functions as well. Has this been done before, is it supported at all, and/or is there anything I can do to help make it work?

zorkzou commented 8 years ago

Hello, according to a batch of tests, there should no problem for s,p,d,f,g functions with Molcas.

Best

On 5/20/16, tjduigna notifications@github.com wrote:

I would like to generate an NBO .47 input from the molden file that is created during a Molcas calculation. I have tested Molden2AIM with a methyl radical, and a ZrO2-. These work well and I don't have to specify that the [PROGRAM] is MOLCAS. The Zr example is in an ANO-RCC-minimal basis, with a total of 37 spherical basis functions. Thus, the spherical transformation is working correctly (at least for d functions). My interest is in a uranium complex, which includes f and g functions as well. Has this been done before, is it supported at all, and/or is there anything I can do to help make it work?

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tjduigna commented 8 years ago

Thank you for your help. I have narrowed the error down a bit. If I run the same ZrO2- example with an ANO-RCC-MB or an ANO-RCC-VDZ basis set then the generated .47 file works great in my NBO code. However, if I use an ANO-RCC-VTZP basis set and generate the .47 file I get the following error (when running NBO):

Non-negligible overlap is calculated for PAOs of differing angular symmetry.

Atom I Symm J Symm Overlap

 1      2     51    79    451      -0.00187

... 3 149 152 152 353 0.41496

The most likely source of this problem is the transformation of Cartesian basis functions to the pure set (the spherical PAOs) in SR DFGORB.

Basis transformation error in SR DFGORB.

Hence my initial thought that it could be a transformation issue. Since the smaller basis sets work just fine that isn't the problem, but it appears that introduction of polarization functions in the basis set causes the crash.

zorkzou commented 8 years ago

Can you send me your MOLDEN file and MOLCAS input?

On Sat, May 21, 2016 at 12:14 AM, tjduigna notifications@github.com wrote:

Thank you for your help. I have narrowed the error down a bit. If I run the same ZrO2- example with an ANO-RCC-MB or an ANO-RCC-VDZ basis set then the generated .47 file works great in my NBO code. However, if I use an ANO-RCC-VTZP basis set and generate the .47 file I get the following error (when running NBO):

Non-negligible overlap is calculated for PAOs of differing angular symmetry.

Atom I Symm J Symm Overlap

1 2 51 79 451 -0.00187

... 3 149 152 152 353 0.41496

The most likely source of this problem is the transformation of Cartesian basis functions to the pure set (the spherical PAOs) in SR DFGORB.

Basis transformation error in SR DFGORB.

Hence my initial thought that it could be a transformation issue. Since the smaller basis sets work just fine that isn't the problem, but it appears that introduction of polarization functions in the basis set causes the crash.

— You are receiving this because you commented. Reply to this email directly or view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/1#issuecomment-220650090

tjduigna commented 8 years ago

Here is the molcas input and the corresponding molden file it generates. Thanks again for your help.

On Sat, May 21, 2016 at 10:41 PM, Wenli Zou notifications@github.com wrote:

Can you send me your MOLDEN file and MOLCAS input?

On Sat, May 21, 2016 at 12:14 AM, tjduigna notifications@github.com wrote:

Thank you for your help. I have narrowed the error down a bit. If I run the same ZrO2- example with an ANO-RCC-MB or an ANO-RCC-VDZ basis set then the generated .47 file works great in my NBO code. However, if I use an ANO-RCC-VTZP basis set and generate the .47 file I get the following error (when running NBO):

Non-negligible overlap is calculated for PAOs of differing angular symmetry.

Atom I Symm J Symm Overlap

1 2 51 79 451 -0.00187

... 3 149 152 152 353 0.41496

The most likely source of this problem is the transformation of Cartesian basis functions to the pure set (the spherical PAOs) in SR DFGORB.

Basis transformation error in SR DFGORB.

Hence my initial thought that it could be a transformation issue. Since the smaller basis sets work just fine that isn't the problem, but it appears that introduction of polarization functions in the basis set causes the crash.

— You are receiving this because you commented. Reply to this email directly or view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/1#issuecomment-220650090

— You are receiving this because you authored the thread. Reply to this email directly or view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/1#issuecomment-220811185

zorkzou commented 7 years ago

Sorry, I just see your email.

It seems that your attachments were blocked by Github. If there is still the problem, you can send your MOLDEN and MOLCAS input files directly to my email address at qcband@gmail.com. Thanks!

On Mon, May 23, 2016 at 1:41 PM, tjduigna notifications@github.com wrote:

Here is the molcas input and the corresponding molden file it generates. Thanks again for your help.

On Sat, May 21, 2016 at 10:41 PM, Wenli Zou notifications@github.com wrote:

Can you send me your MOLDEN file and MOLCAS input?

On Sat, May 21, 2016 at 12:14 AM, tjduigna notifications@github.com wrote:

Thank you for your help. I have narrowed the error down a bit. If I run the same ZrO2- example with an ANO-RCC-MB or an ANO-RCC-VDZ basis set then the generated .47 file works great in my NBO code. However, if I use an ANO-RCC-VTZP basis set and generate the .47 file I get the following error (when running NBO):

Non-negligible overlap is calculated for PAOs of differing angular symmetry.

Atom I Symm J Symm Overlap

1 2 51 79 451 -0.00187

... 3 149 152 152 353 0.41496

The most likely source of this problem is the transformation of Cartesian basis functions to the pure set (the spherical PAOs) in SR DFGORB.

Basis transformation error in SR DFGORB.

Hence my initial thought that it could be a transformation issue. Since the smaller basis sets work just fine that isn't the problem, but it appears that introduction of polarization functions in the basis set causes the crash.

— You are receiving this because you commented. Reply to this email directly or view it on GitHub <https://github.com/zorkzou/Molden2AIM/issues/1#issuecomment-220650090

— You are receiving this because you authored the thread. Reply to this email directly or view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/1#issuecomment-220811185

— You are receiving this because you commented. Reply to this email directly or view it on GitHub https://github.com/zorkzou/Molden2AIM/issues/1#issuecomment-220891555