Posts
Lifelong Machine Learning Potentials
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Marco Eckhoff and Markus Reiher (2023)
Highlighted by Jan Jensen
While machine learning potentials (MLPs) can give you DFT accuracy at FF
costs, they als...
3 weeks ago
7 comments:
Jan,
Long time no coment:) I have a question for you regarding an IRC of a simple Diels-Alder reaction. I computed the HESS for the TS and I'm in the process of running one direction if the IRC but keep getting this error message in the .log file...
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
**** ERROR READING VARIABLE ZNUC CHECK COLUMN 3
Can you give me any insite as to what I'm doing wrong? Thanks a million.
NUChem
Welcome back.
There is a problem reading the $data group, but I need to see your input file to figure exactly what the problem is.
Hi, Jan! im postgraduate student from Russia (organic synthesis), and sometimes i use PRIRODA for explaination our results. I would like to hear your opinion about quantum programm priroda 06 (06, 08 etc.) by Dmitry Laikov. So, What do you think about it? there is some info http://wt.knc.ru/wiki/index.php/Priroda_Documentation
I have never heard about this program, so I am afraid I have no opinion to offer.
Jan,
I figured out the problem. I had a phantom "space" after my $DATA input. Those space bar mistakes get you everytime :)
Can you show input file for "Nobel" reacion
I didn't make these models, so I don't have the input files. I suggest you contact Nick Greeves. His contact information is on the front page of chemtube3d.com
You can get the coordinates directly from the web page. Right-click on the Jmol window to get the menu. The coordinates are under About -> Collection of xx models -> View yy.xyz
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