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

scitas-examples/Modules/gaussian/test.inp
f608519b2838spack

test.inp
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			%Mem=3000Mb
			#p opt b3lyp/6-31g* nosymm

			test

			0 1
			C 0. 0. 8.317
			C 0. 0. 7.115
			C 0. 0. 5.745
			C 0. 0. 4.543
			C 0. 0. 3.173
			C 0. 0. 1.971
			C 0. 0. 0.601
			C 0. 0. -0.601
			C 0. 0. -1.971
			C 0. 0. -3.173
			C 0. 0. -4.543
			C 0. 0. -5.745
			C 0. 0. -7.115
			C 0. 0. -8.317
			H 0. 0. 9.385
			H 0. 0. -9.385