MOLPRO

20 THE CI PROGRAM 148
***,N2
geometry={N1;N2,N1,r}
!geometry input
r=2.2
!bond length
{hf;occ,3,1,1,,2;wf,14,1;save,2100.2} !scf calculation
{multi;occ,3,1,1,,3,1,1;
frozen,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
http://www.molpro.net/info/current/examples/n2_rasscf.com
20 THE CI PROGRAM
Bibliography:
Multiconfiguration reference internally contracted configuration interaction
H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988).
P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
All publications resulting from use of this program must acknowledge the above. See also:
H.-J. Werner and E.A. Reinsch, J. Chem. Phys. 76, 3144 (1982).
H.-J. Werner, Adv. Chem. Phys. 59, 1 (1987).
The command CI or CI-PRO calls the program. The command CISD calls fast closed-shell
CISD program. The command QCI calls closed-shell quadratic CI program. The command
CCSD calls closed-shell coupled-cluster program.
The following options may be specified on the command line:
NOCHECK
DIRECT
NOSING
NOPAIR
MAXIT=value
MAXITI=value
SHIFTI=value
SHIFTS=value
SHIFTP=value
THRDEN=value
THRVAR=value
SWAP|NOSWAP
Do not stop if no convergence.
Do calculation integral direct.
Do not include singly external configurations.
Do not include doubly external configurations (not valid for
single reference methods).
Maximum number of iterations.
Maximum number of microiterations (for internals).
Denominator shift for update of internal configurations.
Denominator shift for update of singles.
Denominator shift for update of doubles.
Convergence threshold for the energy.
Convergence threshold for the CI-vector. This applies to the
square sum of the changes of the CI-coefficients.
If SWAP is given, the MRCI wavefunctions are reordered according
to maximum overlap with the reference functions (this
only applies in multi-state calculations). The default is NOSWAP,
i.e. the states are ordered according to increasing MRCI energy.