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⇤ ← Revision 1 as of 2018-11-14 02:55:34
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{{{ $COMPASS Title C2H4 Molecule test run, cc-pvqz Basis 6-31G Geometry C .000000 .000000 .667480 C .000000 .000000 -.667480 H .000000 .922832 1.237695 H .000000 -.922832 1.237695 H .000000 .922832 -1.237695 H .000000 -.922832 -1.237695 End geometry Group C(1) Skeleton $END $xuanyuan Direct Schwartz $end $scf RHF Charge 0 $end }}} |
Natural transition orbital analyze from TDDFT/TDHF
$COMPASS Title C2H4 Molecule test run, cc-pvqz Basis 6-31G Geometry C .000000 .000000 .667480 C .000000 .000000 -.667480 H .000000 .922832 1.237695 H .000000 -.922832 1.237695 H .000000 .922832 -1.237695 H .000000 -.922832 -1.237695 End geometry Group C(1) Skeleton $END $xuanyuan Direct Schwartz $end $scf RHF Charge 0 $end