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⇤ ← Revision 1 as of 2014-11-29 09:41:09
Size: 434
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Size: 433
Comment:
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| Deletions are marked like this. | Additions are marked like this. |
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| == GRAD === | == GRAD == |
Ground-state opt
GRAD
$COMPASS Title CH2 Molecule test run, cc-pvqz Basis 3-21g # cc-pvdz Geometry O 0.00000000 -0.00000000 0.00174418 H -0.78045951 0.00000000 -0.10962269 H 0.78045951 0.00000000 -0.10962269 End geometry Check Skeleton $END $bdfopt $end $XUANYUAN $END $SCF RHF $END $resp geom norder 1 method 1 $end