##master-page:HelpTemplate
##master-date:Unknown-Date
#format wiki
#language en
#Please change following line to BDF module name

= MCSCF =
<<TableOfContents(4)>>

{{{
Multi-configurational self consistent field program.
}}}
== General keywords ==
=== Close ===
{{{#!wiki
  Number of inactive orbitals in each irreps.
}}}
Example:


=== Active ===
{{{#!wiki
  Number of active orbitals in each irreps.
}}}
Example:

=== actel ===
{{{#!wiki
  Number of active electrons in active space.
}}}
Example:

=== Symmetry ===
{{{#!wiki
  Symmetry of the target state.
}}}
Example:

=== Spin ===
{{{#!wiki
  Spin multiplicity. 2S+1
}}}
Example 1:
{{{
Spin
 1   # singlet
}}}

Example 2:
{{{
Spin
 2  # doublet
}}}


=== Roots ===
{{{#!wiki
Three lines should be provided.
Line 1: Two integrals. The first is number of averaged states and the second number of states calculated in CI.
Line 2: which states should be averaged
Line 3: weight of states in state-average calcualtion
}}}
Example:
{{{
Roots
3  4     # 3 states will be averged, 4 states will be calculated
1 2 3   # States 1 2 3 will be averged
1 1 1    # equal weight for each state
}}}


=== MixCI ===
{{{#!wiki
Four lines should be provided for controlling state average CASSCF calculations with different spin and space symmetries of CAS-CI.
Line 1: number for different types of CI.
Line 2: spin multiplicity for each type of CI.
Line 3: averaged state number for each type of CI.
Line 4: irreducible representation number for each type of CI.
}}}
Example:
{{{
MixCI
  3      # number for three types of CI.
1 3 5    # singlet, triplet and quintuplet for three types of CI, respectively.
3 1 2    # three, one and two averaged states for three types of CI, respectively, sum of them must be equal to that setting in 'Nroots'.
1 4 3    # first, fourth, third irreducible representation for three types of CI, respectively.  
}}}
Comment:
{{{
   With keyword 'MixCI' setting, keywords 'spin' and 'symmetry' are useless and can be missing. 
}}}

=== guess ===
{{{#!wiki
  Initial molecular orbitals reading.
}}}
Example 1:
{{{
Guess
 hforb   # read SCF MOs from scratch file, which is default.
}}}

Example 2:
{{{
Guess
 mcorb   # read CASSCF MOs from scratch file.
}}}

Example 3:
{{{
Guess
 inporb   # read from local files '$Project.inporb', '$Project.casorb', and '$Project.scforb' in turn to find guess MOs.
}}}