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https://github.com/LCPQ/Cost_package.git
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89 lines
2.7 KiB
Plaintext
89 lines
2.7 KiB
Plaintext
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*******************************************************
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=======================================================
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LOCCASCF'
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=======================================================
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*******************************************************
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Local CASSCF
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The program executes a succession of steps
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1. Orbital transformation
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- 2 possibilities:
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- motra/molcost
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- ijkl
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2. CASCI calculation
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- casdet/casdi
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3. Density matrix calculation
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- 2 possibilities:
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- casdet/casdi (diagonalization of CAS+S)
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- costnevpt/rodyall (contracted perturbation)
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4. Diagonalization of the Density Matrix --> natural Orbitals
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locnats
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--> iterate: goto 1.
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Input Files:
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One Electron Atomic Integrals prefix_One
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Two Electron Atomic Integrals prefix_Two
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Orbitals INPORB
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Output Files
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LOCORB2
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Data: (case letters: compulsory)
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&LOCCASSCF
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Default
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PREFIX
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SYMM data SYMMetry of seward
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transf IJKL IJKL to run ijkl (step 1.)
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MOTRA to run motra
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CHOLESKY
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density RODYALL RODYALL to perform contracted perturbation
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CASDI to perform CAS+S
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nmat 1 number of different matrices (= nb of
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symmetries...)
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netat nmat*1 number of states for each one of the nmat
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matrices
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metat rank of the nmat states
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coef n*1.
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example: 2 singlets (1st and 2nd), 3 triplets (2n,3rd and 5th)
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weights: 2.,1., 1.,0.5,2.
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nmat=2,netat==2,3,metat=1,2, 2,3,5, coef= 2.,1., 1.,0.5,2.
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frozen,delete nsym*0
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maxit 30 max number of iterations
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conv 1.d-6 Energy convergence
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inac nsym*0 nb of core orbitals in each symmetry
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act nsym*0 nb of active orbitals in each symmetry
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nactel 0 nb of active electrons
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casdet 'casdet'
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casdi 'casdi90'
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costnevpt 'costnevpt'
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rodyall 'rodyall
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locnat 'locnat'
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ijkl 'ijkl'
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reordens 'reordens'
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(location of the programs to be used)
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&casdi
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Among the data of namelist &dav of casdi:
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gener,ms2,is0,iprec,niter,syspin
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nessai= two different data for the corresponding one of &dav
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nessai: nessai of the first iteration of casdi (default: 0)
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nessai2: nessai of the other iterations of casdi (default: 2)
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