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the_vb_program_casvb [2021/12/30 15:59]
dlc [Examples]
the_vb_program_casvb [2022/01/22 15:12] (current)
dlc [Examples]
Line 370: Line 370:
 hf hf
 {multi;occ,4,1,2;closed,1;config,det      ! 6 in 6 CASSCF {multi;occ,4,1,2;closed,1;config,det      ! 6 in 6 CASSCF
 {casvb                         ! Overlap-based calculation of SCGVB wavefunction {casvb                         ! Overlap-based calculation of SCGVB wavefunction
 save,3200.2} save,3200.2}
Line 389: Line 389:
 basis=VTZ basis=VTZ
 {rhf; occ,7,4,5,2,3,1,1,0} {rhf; occ,7,4,5,2,3,1,1,0}
-{multi; occ,7,4,5,2,4,2,2,0; closed,7,4,5,2,1,0,1,0; config,det; natorb,,ci,save=3500.2}+{multi; occ,7,4,5,2,4,2,2,0; closed,7,4,5,2,1,0,1,0; config,det; natorb,,detcirec=3500.2}
 {multi; occ,7,4,5,2,4,2,2,0; closed,7,4,5,2,1,0,1,0; {multi; occ,7,4,5,2,4,2,2,0; closed,7,4,5,2,1,0,1,0;
 {vb; start,3500.2; scorr}} {vb; start,3500.2; scorr}}
Line 407: Line 407:
 c,1.2,0.032828,0.231204} c,1.2,0.032828,0.231204}
 hf hf
-{multi; occ,4,0,0,0; closed,0,0,0,0; config,det; natorb,,ci,save=3500.2}+{multi; occ,4,0,0,0; closed,0,0,0,0; config,det; natorb,,detcirec=3500.2}
 {multi; occ,4,0,0,0; closed,0,0,0,0; {multi; occ,4,0,0,0; closed,0,0,0,0;
 {vb; start,3500.2}} {vb; start,3500.2}}