Re: [dirac-users] Problem in geometry optimization when using .mol format

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Juan Jose Aucar

Jul 7, 2021, 2:19:09 PMJul 7
Dear Seva Dergachev,

I don't see any attached file. Can you send the output?

Best regards,
Juan José

El mié, 7 jul 2021 a las 15:15, Vsevolod Dergachev (<>) escribió:
Dear DIRAC community,

I am optimizing geometry of a water molecule using the .mol format for molecule with explicitly typed basis set. I noticed that the optimization fails after first cycle. As I see from the output file, after a new geometry is calculated, DIRAC copies the original .mol file and substitutes new atoms' coordinates there. The problem is that it copies coordinates of only first hydrogen atom and ignores the second. Therefore, on the next optimization cycle DIRAC is dealing with OH instead of OH2 and therefore fails due to incompatible number of the basis functions.

Could you please elucidate this situation in DIRAC to me?

Thank you very much,
Seva Dergachev

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Vsevolod Dergachev

Jul 7, 2021, 3:15:43 PMJul 7
to dirac-users
I am sorry. I thought I erased this message. I think I already solved the problem. It was about setting correct symmetry in the .mol file.

I am very sorry for the inconvenience!


среда, 7 июля 2021 г. в 11:19:09 UTC-7,
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