crest
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crest-lab
CREST - A program for the automated exploration of low-energy molecular chemical space.
Dear Developers, We have a problem, which I have not seen in the report page. It does not occur every time, but eventually like 1 out of 5 runs. If...
**Describe the bug** Running a quantum cluster growth calculation terminates with what appears to be a an issue reading structures. **To Reproduce** `crest solute.xyz --qcg solvent.xyz --nsolv 10 --keepdir --gfnff...
Received the following error when `force constant` in `xtbinput`: ``` file present. content of the constraining file (sorted): > $constrain > force constant=2 > distance: 2, 3, auto Fortran runtime...
Dear all, I might be wrong, but I have just updated to the 3.0.2 version of crest, and somehow the parsing of flags arguments from toml file is misteriously not...
Segfaults in `v3.0.2` but not `v3.0.1` **To Reproduce** ``` 2 H₂ H 0 0 0 H 0 0 1 ``` `crest geom.xyz --ohess` or `crest geom.xyz --numhess`
When I am trying to explorer the NCI cluster with --NCI mode. I found that the temperature was set at 300 K. How can I set it into 400 K?
Hi, I run crest 3.0.2 for sampling TS conformers by using command `crest 1ts.xyz --v4 --gfn2 --T 24 --ewin 3.0 --rthr 1.0 --ethr 0.2 --alpb CH2Cl2 --uhf 0 --chrg 0...
Initially I optimised the structure with xtb using xtb psu_u_stack.xyz --opt extreme --gfn 2 --alpb water --chrg -1 --uhf 1 then I took the optimised xtbopt.xyz to run crest using:...
Hi, I’ve been trying to run QCG calculations with 100 explicit chloroform solvent molecules for several compounds, but they keep crashing with various error messages. This might be related to...
Hi, I´m currently running some CREST runs with a non covalently bound complex made up of two molecules (currently both neutral) As the molecules separate during a default CREST run...
