DLPNOEnergies & GradientsProteins & PeptidesTheory & Benchmarks

First protein calculated at CCSD(T) level

Researchers from the Max Planck Institute for Chemical Energy conversion developed a linear-scaling CCSD(T) method using the domain-based local pair approximation. This method, DLPNO-CCSD(T) for short, is the first quantum-chemical method that overcomes the conflict between speed in accuracy that previously had dominated quantum-mechanical research. In a first proof-of-principle study, the researchers calculated the energy of a protein, namely crambin, comprising 644 atoms recovering 99.8% of the CCSD(T) correlation energy.