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Hi!
I am trying to get the reduced masses from a Hessian calculation at the GFN1-xTB level. I get vastly different valuies compared to using the `qcore` implementation of the same method. The frequ…
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**Describe the bug**
I am currently performing stda-xtb calculations on a large molecule consisting of 875 atoms using xTB version [insert version here]. During the computation, I encountered a segme…
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Hi everyone,
I'm conducting Solvation Free Energy calculations using QCG for several macromolecules in 100 solvent molecules. I'm curious if it's feasible to employ the GFN-FF method for the Final Ge…
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**Describe the bug**
The parametrization files given in `./xtb` are not used in the binary.
**To Reproduce**
Steps to reproduce the behaviour:
1. Change parametrization in e.g. `./xtb/param_g…
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**Describe the bug**
Systems larger than approx 831-833 atoms always crash. This doesn't seem to depend on what the systems are (tried a few different types of systems, from one long linear molecule…
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QCxMS does not read spin when performs the initial xTB calculation in EI.
initializing GFN1-xTB ...
initialization successful!
energy = -58.25234
charge = 0
mul…
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**Is your feature request related to a problem? Please describe.**
Allow applying uniform external electrical fields to tight binding calculations.
**Describe the solution you'd like**
- allow ad…
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### Describe the bug
I understand this library is no longer maintained; however, I haven't tested this on tblite but wanted to add my results here for your reference.
When I run a "typical" calcul…
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**Describe the bug**
Hi All, I am having some problems with AutodE trying to calculate an energy profile of a reaction of a direct carboxylation with CO2. No matter what I do, the calculation exits w…
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Avoid expecting the user to set `export PROGRAM_COMMAND=` as much as possible. Try to auto detect.
edit:
- [x] xtb
- [x] mopac
- [ ] orca
- [ ] terachem
hokru updated
10 months ago