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
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fkfest/csvfwf’s past year of commit activity - dumpham Public
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Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
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Julia package for managing buffers: allocating/deallocating multidimensional arrays
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Transform MOLCAS orbitals to MOLPRO orbitals (and vice versa) by matching overlap matrices.
fkfest/molcaspro’s past year of commit activity - NECI_STABLE Public
Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.
fkfest/NECI_STABLE’s past year of commit activity
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