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Questions related from Stephen Sweeting
Hi all, I'm currently running QM/XTB calculations on a range of systems using ORCA 6. I want to extract information about the QM region, and so I thought I could use the .gbw file generated and...
26 February 2025 5,912 5 View
Dear all, I'm trying to perform a QM/MM calculation which makes use of DLPNO-CCSD(T)-F12/D for the high level, and XBT for the low level. My input looks like this for ORCA: !QM/XTB...
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Hi everyone, I am trying to run a calculation on Gaussian 16, which uses the functional revPBE-D3. I was wondering what the keywords would be to do this calculation? I tried using the keyword...
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Hi all, I know of methods to measure the pKa of a substance which has a positive pKa, but how would you do it for a negative pKa value? Are there any experimental methods known which are capable...
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