Diffusion SCITAS examples on how to run on the clusters (spack) Browse

scitas-examples/Modules/molpro/test_big.inp
f608519b2838spack

test_big.inp
View Options

			***,semibullvalene-ts
			memory,250,m
			angstrom
			geometry={
			16
			scf done: -309.647427
			C 0.000000 0.784007 0.904126
			C 1.060801 1.143666 -0.095742
			C 1.601560 0.000000 -0.668276
			C 1.060801 -1.143666 -0.095742
			C 0.000000 -0.784007 0.904126
			C -1.060801 -1.143666 -0.095742
			C -1.601560 0.000000 -0.668276
			C -1.060801 1.143666 -0.095742
			H 0.000000 1.288693 1.870297
			H 1.330276 2.163693 -0.330235
			H 2.300542 0.000000 -1.495394
			H 1.330276 -2.163693 -0.330235
			H 0.000000 -1.288693 1.870297
			H -1.330276 -2.163693 -0.330235
			H -2.300542 0.000000 -1.495394
			H -1.330276 2.163693 -0.330235
			}
			wf,spin=0
			basis=cc-pVTZ
			hf
			ccsd(t)