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.TH mp2r12 1 "06 August, 1999" "\*(]W" "\*(]D"
.SH NAME
mp2r12 \- calculates the MP2-R12 energy in standard approximation A 
for closed-shell systems.

.SH DESCRIPTION
The program
.B mp2r12
determines the linear-R12 second-order Moller-Plesset energy
for closed-shell systems.
Input integrals must come from the restricted transformation available in
the 
.B TRANSQT
program.  Frozen orbitals are not allowed, as the basis sets used in linear-R12
computations employ basis sets with more than enough flexibility 
to describe core-correlation effects correctly.

.SH REFERENCES
.LP
Moller-Plesset original paper:
.IP "1."
C. Moller and M. S. Plesset, "Note on an Approximation Treatment for Many-Electron Systems", Phys. Rev., 
.B 46,
618(1934).

.LP
Linear R12 theory formulation:
.IP "2."
W. Kutzelnigg and W. Klopper, "Wave functions with terms linear 
in the interelectronic coordinates to take care of the correlation cusp.
I. General Theory", J. Chem. Phys., 
.B 94,
1985(1991).

.LP
MP2-R12/A programmable expressions:
.IP "3."
W. Klopper, "Limiting values for Moller-Plesset second-order correlation energies
of polyatomic systems: A benchmark study on Ne, HF, H2O, N2, and He...He", J. Chem. Phys., 
.B 102,
6168(1995).

.sL
.pN INPUT
.pN FILE30
.pN FILE72     "        (electron repulsion integrals, produced by transqt)"
.pN FILE79     "        (integrals of r12 operator, produced by transqt)"
.pN FILE80     "        (integrals of [r12,T2] operator, produced by transqt)"
.eL "FILES REQUIRED"

.sL
.pN OUTPUT
.eL "FILES GENERATED"

.SH INPUT OPTIONS
.LP
.B mp2r12
has the following options:

.IP "\fBPRINT_LVL\fP = \fIinteger\fP"
Determines the verbosity of the printing information.  A
print value of 0 gives minimal information, while 5 gives
debugging information (do NOT use print levels
above 3 for more than 20 basis functions).  The default is 0.

.IP "\fBTOLERANCE\fP = \fIinteger\fP"
This gives the exponent of the cutoff value for the elimination of
two-electron integrals from the list of those on disk.  The default
is 14, giving a cutoff of 1e-14.

.IP "\fBFROZEN_DOCC\fP = \fIint_array\fP"
Number of frozen doubly-occupied orbitals in each symmetry block. 
Default is a vector of zeroes.

.IP "\fBFROZEN_UOCC\fP = \fIint_array\fP"
Number of frozen unoccupied orbitals in each symmetry block. 
Default is a vector of zeroes.

.IP "\fBC_LIMIT\fP = \fIboolean\fP"
Instead of using variationally optimized C-coefficients, use
limiting values (1/2 for singlet pairs, 1/4 for triplet pairs).
Default is false.