= Traint =
<<TableOfContents(4)>>

{{{
Traint is used to transform integrals for post-HF and TDDFT.
}}}

== General keywords ==
=== FROZ ===
{{{#!wiki
The numbers of frozen core orbitals in $nreps irreps. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported.
}}}

=== DELE ===
{{{#!wiki
The numbers of virtual orbitals to be deleted in $nreps irreps. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported.
}}}

=== ORBI ===
{{{#!wiki
For CISD and other single reference method, input HFORB; For MRPT2, MRCI and other multi-reference method, input MCORB
}}}
Example:
{{{
Orbital
mcorb
}}}

=== ORBTXT ===
{{{#!wiki
set to read BDF_WorkDir text orbital file, such as $BDF_WORKDIR/$BDFTASK.inporb 
}}}
Example:
{{{
Orbtxt
inporb
}}}

=== XVRUSE ===
{{{#!wiki
The keyword for alternatively deleting virtual MOs by MCSCF XVR when keyword 'delete' are not used to set delete MOs. Default is .false.
}}}

=== MRPT2 ===
{{{#!wiki
The keyword for MO transformation to J (ij|rs) and K (ir|js) operators, otherwise for full MO transformation. This keyword is used for NEVPT2, MR-NEVPT2 and SDSPT2.
}}}

Example:
{{{
mrpt2
}}}

=== REORDER ===
{{{#!wiki
N.A.
}}}

=== VAL ===
{{{#!wiki
N.A.
}}}

=== INTCRE ===
{{{#!wiki
  This keyword can change memory for AOINT saving. maxint=int(maxint*intcre). Default maxint is 268435456.
}}}


== For MCCEPA ==
=== MCCEPA ===
{{{#!wiki
N.A.
}}}

=== UNDMOL ===
{{{#!wiki
N.A.
}}}

== For TDDFT ==
=== UTDDFT ===
{{{#!wiki
N.A.
}}}

=== TDDFT ===
{{{#!wiki
N.A.
}}}

=== ALPHA ===
{{{#!wiki
The numbers of occupied alpha obitals in $nreps irreps in the TDDFT calculation. 1 ≤ $nreps ≤ 8 since only Abelian group symmetry is supported.
}}}

=== BETA ===
{{{#!wiki
c.f. '''ALPHA'''.
}}}

=== OCCUP ===
{{{#!wiki
c.f. '''ALPHA'''.
}}}

== For FCI ==
=== FCIDUMP ===
{{{#!wiki
N.A.
}}}

=== SYMM ===
{{{#!wiki
N.A.
}}}

=== NELE ===
{{{#!wiki
N.A.
}}}

=== SPIN ===
{{{#!wiki
N.A.
}}}