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Cost_package/Manuals/loccasscf_emploi
2016-05-03 11:54:25 +02:00

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