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| CH2 Molecule test run, cc-pvqz | H2O |
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| # cc-pvdz | |
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| CH2 Molecule test run, cc-pvqz | H2O |
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| CH2 Molecule test run, cc-pvqz | H2O |
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== Scalar relativistic X2C-HF with GRAD module == {{{ $COMPASS Title Geometry optimization by scalar X2C-HF Basis ANO-RCC-VDZ Geometry H 0.000000 0.000000 0.000000 I 0.000000 0.000000 1.610000 End geometry $END $XUANYUAN scalar heff 21 Nuclear 1 $END $SCF RHF $END $grad $end $bdfopt $end }}} Analytic gradients have been implemented for Heff = 21, 22, and 23. Optimizations with the RESP module and/or by different solvers are also available (see the non-relativistic examples above). |
Ground-state opt
Contents
HF/MCSCF with GRAD module
$COMPASS Title H2O Basis 3-21g 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 $grad $end
HF/DFT with RESP module
$COMPASS Title H2O Basis 3-21g 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
Try different solvers
$COMPASS Title H2O Basis 3-21g 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 iprt 1 # print internal coordinates solver 1 # bdf solver $end $XUANYUAN $END $SCF RHF $END $grad $end
Scalar relativistic X2C-HF with GRAD module
$COMPASS Title Geometry optimization by scalar X2C-HF Basis ANO-RCC-VDZ Geometry H 0.000000 0.000000 0.000000 I 0.000000 0.000000 1.610000 End geometry $END $XUANYUAN scalar heff 21 Nuclear 1 $END $SCF RHF $END $grad $end $bdfopt $end
Analytic gradients have been implemented for Heff = 21, 22, and 23. Optimizations with the RESP module and/or by different solvers are also available (see the non-relativistic examples above).