MPI-FKF Electronic Structure Theory
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NECI_STABLE
NECI_STABLE PublicStandalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
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Buffers.jl
Buffers.jl PublicJulia package for managing buffers: allocating/deallocating multidimensional arrays
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- NECI_STABLE Public
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
- ElemCo.jl Public
Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
- Buffers.jl Public
Julia package for managing buffers: allocating/deallocating multidimensional arrays
- csvfwf Public
- dumpham Public
- molcaspro Public
Transform MOLCAS orbitals to MOLPRO orbitals (and vice versa) by matching overlap matrices.
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