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Symmetries"],titleterms:{"public":9,activ:3,algorithm:8,ano:10,augment:1,basi:3,binari:11,build:11,calcul:[0,2,5],cas:0,caspt2:[0,3],casscf:2,chemps2:[2,4,5,7,11],choic:[3,5],ci_input_orb:3,ci_local_orb:3,content:4,contract:0,convergenceschem:5,custom:7,depend:11,diis:1,dmrg:[1,2,3,5,6,8],dmrgscfoption:2,document:4,download:11,element:[0,7],excite:5,extrapol:5,fcidump:[3,7],gap:3,h2o:10,hamiltonian:7,hand:3,hessian:1,hpc:3,hybrid:10,installat:11,interfac:6,internal:0,introduct:3,jul:3,libchemps2:11,librari:11,local:3,matrix:7,molden:3,molecular:3,newton:1,orbit:3,orbital:5,order:5,parallel:10,perturb:0,plugin:[6,7],problem:5,psi4:[6,7],pt2_singlet:3,pt2_triplet:3,pvdz:10,pychemps2:11,pyscf:6,raphson:1,rdm:0,requir:[0,10],resourc:10,roo:10,rotat:3,savehdf:7,scale:10,scf:[1,2,3],scf_singlet:3,scf_triplet:3,session:3,singlet:3,size:10,solut:3,space:3,state:5,symmetri:12,system:10,test:11,tetracen:3,theori:0,triplet:3,typic:10,ugent:3,workshop:3}})
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