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class=\"section-number\">10. </span>Internally contracted CASPT2","<span class=\"section-number\">8. </span>DMRG-SCF","<span class=\"section-number\">9. </span>DMRG-SCF calculations","<span class=\"section-number\">12. </span>DMRG workshop (12-jul-2016): hands-on session","CheMPS2 documentation","<span class=\"section-number\">6. </span>DMRG calculations","<span class=\"section-number\">11. </span>Interfaces to psi4 and pyscf","<span class=\"section-number\">5. </span><code class=\"docutils literal notranslate\"><span class=\"pre\">CheMPS2::Hamiltonian</span></code>","<span class=\"section-number\">3. </span>DMRG algorithm","<span class=\"section-number\">2. </span>Publications","<span class=\"section-number\">7. </span>Typical resource requirements","<span class=\"section-number\">1. </span>Installation","<span class=\"section-number\">4. </span>Symmetries"],titleterms:{"12":3,"2016":3,"4":0,"public":9,The:0,activ:3,algorithm:8,ano:10,augment:1,basi:3,binari:11,build:11,ca:0,calcul:[0,2,5],caspt2:[0,3],casscf:2,cc:10,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,dii:1,dmrg:[1,2,3,5,6,8],dmrgscfoption:2,document:4,download:11,dz:10,element:[0,7],excit:5,extrapol:5,fcidump:[3,7],gap:3,h2o:10,hamiltonian:7,hand:3,hessian:1,hpc:3,hybrid:10,instal:11,interfac:6,intern:0,introduct:3,jul:3,libchemps2:11,librari:11,local:3,matrix:7,molden:3,molecular:3,n2:10,newton:1,orbit:[3,5],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,vs:3,workshop:3}})