mirror of https://github.com/LCPQ/Cost_package.git
89 lines
2.7 KiB
Plaintext
Executable File
89 lines
2.7 KiB
Plaintext
Executable File
|
|
*******************************************************
|
|
=======================================================
|
|
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)
|