Jobex: Structure Optimization and Molecular Dynamics

Topics

<< < (2/12) > >>

[1] Bad to no SCF convergence in higher temperature Molecular Dynamics

[2] periodic boundary conditions in turbomole 6.5?

[3] Increase iteration limit for geometry optimization

[4] Optimising the geometry of very large nanoparticles

[5] Implicit solvation in GFN2-xTB

[6] Pointing jobex to use ridft_smp

[7] How to find the crossing point between two unidimensional surfaces?

[8] Geoopt of cationic molecule "STOP you did not provide proper UHF-start orbitals"

[9] Why not optimized geometry in coord file after geometry optimization?

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