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Fortran

xtb

Semiempirical Extended Tight-Binding Program Package

FortranEmerging

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Contributors

8

Last push

52mo ago

Recent commits

Latest commits.

Use mctc library for geometry input / output (#591)
b9dbd81Sebastian Ehlert52mo ago
Added C API option to call gradient calculations on point charges (#584)
339a3b0Felix Pultar53mo ago
Don't fail on hessian calculations for atoms (#587)
7dd7710Sebastian Ehlert53mo ago
More robust Orca driver (#582)
9908849Sebastian Ehlert53mo ago
Fix bug in GFN-FF JSON writer
d9f1d67Sebastian Ehlert53mo ago

Update iterator bound and fix inner:outer in help printout (#581)

1978df9albert53mo ago

Cleanup printout of spin (#576)

4305e43Sebastian Ehlert53mo ago

Allow specification of indices via file (#578)

c006837Sebastian Ehlert53mo ago

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