./genPermutationGraphs -pn 18 Generate all non-hamiltonian cycle permutation graphs of order 18 and send them to stdout. This is slightly faster than without -p, but graphs which are isomorphic will ...

User-defined Hamiltonian for CASSCF module. Defining Hamiltonian once for SCF object, the derivate post-HF method get the Hamiltonian automatically.

Abstract: Quadratic Unconstrained Binary Optimization (QUBO) is a versatile approach used to represent a wide range of NP-hard Combinatorial Optimization (CO) problems through binary variables. The ...

Enhanced sampling techniques are essential for exploring biomolecular conformational dynamics that occur on time scales inaccessible to conventional molecular dynamics (MD) simulations. This study ...