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| == GRAD === | <<TableOfContents()>> == HF with GRAD module == |
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| CH2 Molecule test run, cc-pvqz | H2O |
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| # 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 $grad $end }}} == HF/DFT with RESP module == {{{ $COMPASS Title H2O Basis 3-21g |
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== CASSCF == {{{ #---------------------------------------------------------------------- # Geometric optimization of S0 by SA2-CASSCF(4,4)/6-31G # $COMPASS Title C6H6 test run, cc-pvdz Basis 6-31G Geometry C 0.00000373 0.00000493 0.66789017 C -0.00001203 -0.00000431 -0.66791647 H 0.71651373 -0.53471753 1.31749034 H -0.71649838 0.53472410 1.31749465 H 0.71707430 0.53383897 -1.31766051 H -0.71710642 -0.53387717 -1.31763176 End geometry nosym norotate $END $bdfopt iprt 3 imulti 0 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-5 $end $XUANYUAN $END $SCF rhf spin 1 atomorb $END $MCSCF close 6 active 4 actele 4 ROOTPRT 1 roots 2 2 1 prtcri 0.1 molden guess read thresorb 1.d-5 $END $grad nrootgrad 1 double maxiter 500 mxiter 50 cutcpmc 1.d-7 $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). |
Ground-state opt
Contents
HF 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
CASSCF
#---------------------------------------------------------------------- # Geometric optimization of S0 by SA2-CASSCF(4,4)/6-31G # $COMPASS Title C6H6 test run, cc-pvdz Basis 6-31G Geometry C 0.00000373 0.00000493 0.66789017 C -0.00001203 -0.00000431 -0.66791647 H 0.71651373 -0.53471753 1.31749034 H -0.71649838 0.53472410 1.31749465 H 0.71707430 0.53383897 -1.31766051 H -0.71710642 -0.53387717 -1.31763176 End geometry nosym norotate $END $bdfopt iprt 3 imulti 0 tolgrad 1.d-4 tolstep 5.d-3 tolene 1.d-5 $end $XUANYUAN $END $SCF rhf spin 1 atomorb $END $MCSCF close 6 active 4 actele 4 ROOTPRT 1 roots 2 2 1 prtcri 0.1 molden guess read thresorb 1.d-5 $END $grad nrootgrad 1 double maxiter 500 mxiter 50 cutcpmc 1.d-7 $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).