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THE MCSCF PROGRAM MULTI
START,2100.2;
ORBITAL,2140.2;
NATORB,PRINT,CI
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read guess orbitals from record 2100, file 2
save final orbitals to record 2140, file 2
print natural orbitals and diagonalize the hamiltonian
for the natural orbitals. The largest CI coefficients
are printed.
Example for a state-averaged calculation for CN, X and B 2 Σ+ states, and A 2 Πx , 2 Πy states
averaged. A full valence CASSCF calculation is performed
***,cn
r=2.2
geometry={c;n,c,r}
rhf;occ,5,1,1;wf,13,1,1;
orbital,2100.2
!define bond length
!RHF calculation for sigma state
!save orbitals to record 2100.2 (default)
multi;occ,6,2,2;closed,2;
!Define active and inactive orbitals
examples/
start,2100.2;
!Start with RHF orbitals from above
cn_sa_casscf.com
save,ref=4000.2
!Save configuration weights for CI in record
4000.2
wf,13,1,1;state,2;wf,13,2,1;wf,13,3,1;!Define the four states
natorb,ci,print;
!Print natural orbitals and associated ci-coefficients
tran,lz
!Compute matrix elements over LZ
expec2,lzz
!compute expectation values for LZZ
Example for an RASSCF (restricted active space) calculation for N2 , including SCF determinant plus all double excitations into valence orbitals. The single excitations are excluded. D2h
symmetry, CSF method used:
***,N2
geometry={N1;N2,N1,r}
r=2.2
hf;occ,3,1,1,,2;wf,14,1;save,2100.2
!geometry input
!bond length
!scf calculation
multi;occ,3,1,1,,3,1,1;
core,1,,,,1,2100.2;
config;
wf,14,1;
restrict,0,2,3.5,1.6,1.7;
restrict,-1,-1,3.5,1.6,1.7;
print,ref1
natorb,ci,print;
!Define occupied orbitals
!Define frozen core scf orbitals
!Use CSF method
!Define state symmetry
!Restriction to singles and doubles
!Take out singles
!Print configurations
!Print natural orbitals and CI coeffs
examples/
n2_rasscf.com