modified on 30 September 2014 at 09:28 ••• 3,933 views

Files used by NWChem

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Files used by NWChem

File suffix Description Modules that use it Permanent Scratch Used for Restart?
.db Run-time Database all Y N Y
.movecs Molecular Orbitals SCF, DFT, Correlated methods Y N Y
.aoints 2-electron integrals SCF, DFT, Correlated methods N Y N
.gridpts DFT XC grid points & weights DFT N Y N
.drv.hess Driver Hessian Y N Y
.t2 CCSD, CCSD(T) t1 and t2 CCSD amplitudes Y N Y