
.ds OS UNIX

.\"     @(#)tmac.an 1.37 90/02/04 SMI;
.ds ]W Psi Release 1.1
'	# month name
.  \".if "\nd"0" .nr m \n(mo-1
.  \".if "\nm"0" .ds ]m January
.  \".if "\nm"1" .ds ]m February
.  \".if "\nm"2" .ds ]m March
.  \".if "\nm"3" .ds ]m April
.  \".if "\nm"4" .ds ]m May
.  \".if "\nm"5" .ds ]m June
.  \".if "\nm"6" .ds ]m July
.  \".if "\nm"7" .ds ]m August
.  \".if "\nm"8" .ds ]m September
.  \".if "\nm"9" .ds ]m October
.  \".if "\nm"10" .ds ]m November
.  \".if "\nm"11" .ds ]m December
'	# set the date
.  \".if n \{.nr m \nm+1
.  \".	 ie \nd .ds ]W Modified \nm/\nd/\ny
.  \".	 el .ds ]W Printed \n(mo/\n(dy/\n(yr\}
.  \".if t \{.ie \nd .ds ]W \*(]m \nd, 19\ny
.  \".	 el .ds ]W \*(]m \n(dy, 19\n(yr\}
'	# end of commented out chunk
.if t .tr *\(**
.ie n \{\
.	ds lq \&"\"
.	ds rq \&"\"
.\}
.el \{\
.	ds rq ''
.	ds lq ``
.\}
.de UC
.  \".if t \{\
.  \".	ie "\\$1"" .ds ]W 3rd Berkeley Distribution
.  \".	ie "\\$1"4" .ds ]W \\$1th Berkeley Distribution
.  \".	el .ds ]w \\$2 \\$1 BSD
.  \".\}
..
'	# reset the basic page layout
.de }E
.}f
.in \\n()Ru+\\n(INu
.ll \\n(LLu
..
'	# default tabs
.de DT
'ta .5i 1i 1.5i 2i 2.5i 3i 3.5i 4i 4.5i 5i 5.5i 6i 6.5i
..
'	# set type font and size
.de }f
.ps 10
.ft 1
..
'	# handle the head of the page
.de }H
.ev 1
.}C
'sp .5i
.ft 1
.ps 10
.tl \\*(]H\\*(]D\\*(]H
'sp .5i
.ev
.ns
..
'	# handle the foot of the page
.de }F
.ev 1
.ft 1
.ps 10
'sp .5i
.if !\\nD .tl \\*(]W\\*(]L\\*(PN%
.if  \\nD .if o .tl \\*(]W\\*(]L\\*(PN%
.if  \\nD .if e .tl \\*(PN%\\*(]L\\*(]W
.if !\\nX 'bp
.if \\nX .if \\n%>=\\nX \{\
.ds PN \\n%
.pn 1
.af % a
.nr X 0
'bp 1\}
.if \\nX .if \\n%<\\nX 'bp
.ev
..
'	# the cut mark -- we don't need this -- Henry
.  \".if n .ig
.  \".de }C
.  \".po .1i
.  \".tl '-'
.  \".po
.  \"..
'	# the final cut mark -- we don't need this -- Henry
.  \".de }M
.  \".}N
.  \".wh -1p }C
.  \".ll \\n(LLu
.  \"..
'	# no runout unless there was a .TH
.de }K
.}N
.pl 1
.ll \\n(LLu
..
.em }K
'	# set title and heading
.de TH
.PD
.DT
.if n .nr IN .5i
.if t .nr IN .5i
.ll 6.5i
.nr LL \\n(.l
.ds ]H \\$1\|(\|\\$2\|)
.ds ]D MISC. REFERENCE MANUAL PAGES
.if '\\$2'1' .ds ]D PSI COMMANDS FOR \\*(pT
.if '\\$2'2' .ds ]D PSI COMMON INPUT FOR \\*(pT
.if '\\$2'3' .ds ]D PSI PROCEDURES FOR \\*(pT
.if '\\$2'4' .ds ]D PSI EXAMPLES FOR \\*(pT
.if '\\$2'5' .ds ]D PSI LIBRARY
.if !'\\$4''  .ds ]W \\$4
.if !'\\$5''  .ds ]D \\$5
.wh 0 }H
.if t .wh -1i }F
.if n .wh -1.167i }F
.em }M
.if !\\n(nl .if !\\nP .nr P 1
.if !\\n(nl .if \\nP .pn \\nP
.if \\nX .if \\nP>=\\nX \{\
.ds PN \\nP
.pn 1
.af % a
.nr X 0 \}
.if !\\n(nl .if \\nP .nr P 0
.if  \\nC .if \\n(nl .bp
.if  !\\nC .if \\n(nl .bp 1
.ds ]L Last change: \\$3
.}E
.DT
.nr )I .5i
.nr )R 0
.  \".if n .na
.mk ka
.if !'\\n(ka'-1' .bp
..
'	# IX - Make an Index Entry
.de IX
.if \\nF .tm .IE\tENTRY\t\\$1\t\\$2\t\\$3\t\\$4\t\\$5\t\\$6\t\\*(PN\\n%
..
'	# TX - Resolve a Title Reference
.de TX
.ds Tx "UNKNOWN TITLE ABBREVIATION: \\$1
.if '\\$1'GSBG' .ds Tx "Getting Started 
.if '\\$1'SUBG' .ds Tx "Customizing SunOS
.if '\\$1'SHBG' .ds Tx "Basic Troubleshooting
.if '\\$1'SVBG' .ds Tx "SunView User's Guide
.if '\\$1'MMBG' .ds Tx "Mail and Messages
.if '\\$1'DMBG' .ds Tx "Doing More with SunOS
.if '\\$1'UNBG' .ds Tx "Using the Network
.if '\\$1'GDBG' .ds Tx "Games, Demos & Other Pursuits
.if '\\$1'CHANGE' .ds Tx "SunOS 4.1 Release Manual
.if '\\$1'INSTALL' .ds Tx "Installing SunOS 4.1
.if '\\$1'ADMIN' .ds Tx "System and Network Administration
.if '\\$1'SECUR' .ds Tx "Security Features Guide
.if '\\$1'PROM' .ds Tx "PROM User's Manual
.if '\\$1'DIAG' .ds Tx "Sun System Diagnostics
.if '\\$1'SUNDIAG' .ds Tx "Sundiag User's Guide
.if '\\$1'MANPAGES' .ds Tx "SunOS Reference Manual
.if '\\$1'REFMAN' .ds Tx "SunOS Reference Manual
.if '\\$1'SSI' .ds Tx "Sun System Introduction
.if '\\$1'SSO' .ds Tx "System Services Overview
.if '\\$1'TEXT' .ds Tx "Editing Text Files
.if '\\$1'DOCS' .ds Tx "Formatting Documents
.if '\\$1'TROFF' .ds Tx "Using \&\fBnroff\fP and \&\fBtroff\fP
.if '\\$1'INDEX' .ds Tx "Global Index
.if '\\$1'CPG' .ds Tx "C Programmer's Guide
.if '\\$1'CREF' .ds Tx "C Reference Manual
.if '\\$1'ASSY' .ds Tx "Assembly Language Reference
.if '\\$1'PUL' .ds Tx "Programming Utilities and Libraries
.if '\\$1'DEBUG' .ds Tx "Debugging Tools
.if '\\$1'NETP' .ds Tx "Network Programming
.if '\\$1'DRIVER' .ds Tx "Writing Device Drivers
.if '\\$1'STREAMS' .ds Tx "STREAMS Programming
.if '\\$1'SBDK' .ds Tx "SBus Developer's Kit
.if '\\$1'WDDS' .ds Tx "Writing Device Drivers for the SBus
.if '\\$1'FPOINT' .ds Tx "Floating-Point Programmer's Guide
.if '\\$1'SVPG' .ds Tx "SunView\ 1 Programmer's Guide
.if '\\$1'SVSPG' .ds Tx "SunView\ 1 System Programmer's Guide
.if '\\$1'PIXRCT' .ds Tx "Pixrect Reference Manual
.if '\\$1'CGI' .ds Tx "SunCGI Reference Manual
.if '\\$1'CORE' .ds Tx "SunCore Reference Manual
.if '\\$1'4ASSY' .ds Tx "Sun-4 Assembly Language Reference
.if '\\$1'SARCH' .ds Tx "\s-1SPARC\s0 Architecture Manual
.	# non-Sun titles
.if '\\$1'KR' .ds Tx "The C Programming Language
\fI\\*(Tx\fP\\$2
..
'	# section heading
.de SH
.}X 0
.nr )E 2
\&\\$1 \|\\$2 \|\\$3 \|\\$4 \|\\$5 \|\\$6
..
'   # sub section heading
.de SS
.}X .25i "" ""
.nr )E 2
\&\\$1 \|\\$2 \|\\$3 \|\\$4 \|\\$5 \|\\$6
.br
..
'	# subroutine for section heading
.de }X
.}E
.ti \\$1
.sp \\n()Pu
.ne 2
.nr )R 0
.fi
.it 1 }N
.SM
.B
..
'	# end of SH (cf }X above and }N below)
.de }2
.nr )E 0
.}E
.nr )I .5i
.ns
..
'	# italic
.de I
.ft 2
.it 1 }N
.if !"\\$1"" \&\\$1 \\$2 \\$3 \\$4 \\$5 \\$6
..
'	# bold
.de B
.ft 3
.it 1 }N
.if !"\\$1"" \&\\$1 \\$2 \\$3 \\$4 \\$5 \\$6
..
'	# small
.de SM
.ps 9
.it 1 }N
.if !"\\$1"" \&\\$1 \\$2 \\$3 \\$4 \\$5 \\$6
..
'	# combinations of Roman, italic, bold
.de RI
.}S 1 2 \& "\\$1" "\\$2" "\\$3" "\\$4" "\\$5" "\\$6"
..
.de VS
'if '\\$1'4' .mc \s12\(br\s0
..
.de VE
'mc
..
.de RB
.}S 1 3 \& "\\$1" "\\$2" "\\$3" "\\$4" "\\$5" "\\$6"
..
.de IR
.}S 2 1 \& "\\$1" "\\$2" "\\$3" "\\$4" "\\$5" "\\$6"
..
.de IB
.}S 2 3 \& "\\$1" "\\$2" "\\$3" "\\$4" "\\$5" "\\$6"
..
.de BR
.}S 3 1 \& "\\$1" "\\$2" "\\$3" "\\$4" "\\$5" "\\$6"
..
.de BI
.}S 3 2 \& "\\$1" "\\$2" "\\$3" "\\$4" "\\$5" "\\$6"
..
'	# make special case of shift out of italic
.de }S
.ds ]F
.if "\\$1"2" .if !"\\$5"" .ds ]F\^
.ie !"\\$4"" .}S \\$2 \\$1 "\\$3\f\\$1\\$4\\*(]F" "\\$5" "\\$6" "\\$7" "\\$8" "\\$9"
.el \\$3
.}f
..
'	# small and boldface
.de SB
\&\fB\s-1\&\\$1 \\$2 \\$3 \\$4 \\$5 \\$6\s0\fR
..
'	# paragraph
.de LP
.PP
..
.de PP
.sp \\n()Pu
.ne 2
.}E
.nr )I .5i
.ns
..
'	# paragraph distance
.de PD
.if t .nr )P .4v
.if n .nr )P 1v
.if !"\\$1"" .nr )P \\$1v
..
'	# hanging indent
.de HP
.sp \\n()Pu
.ne 2
.if !"\\$1"" .nr )I \\$1n
.ll \\n(LLu
.in \\n()Ru+\\n(INu+\\n()Iu
.ti \\n()Ru+\\n(INu
.}f
..
'	# indented paragraph
.de IP
.TP \\$2
\&\\$1
..
'	# hanging label
.de TP
.if !"\\$1"" .nr )I \\$1n
.sp \\n()Pu
.in \\n()Ru
.nr )E 1
.ns
.it 1 }N
.di ]B
..
'	# end of TP (cf }N below)
.de }1
.ds ]X \&\\*(]B\\
.nr )E 0
.if !"\\$1"" .nr )I \\$1n
.}f
.ll \\n(LLu
.in \\n()Ru+\\n(INu+\\n()Iu
.ti \\n(INu
.ie !\\n()Iu+\\n()Ru-\w\\*(]Xu-3p \{\\*(]X
.br\}
.el \\*(]X\h|\\n()Iu+\\n()Ru\c
.}f
..
'	# handle end of 1-line features
.de }N
.if \\n()E .br
.di
.if "\\n()E"0" .}f
.if "\\n()E"1" .}1
.if "\\n()E"2" .}2
.nr )E 0
..
'	# increase relative indent
.de RS
.nr ]\\n+()p \\n()I
.nr )\\n()p \\n()R
.ie !"\\$1"" .nr )R +\\$1n
.el .nr )R +\\n()I
.nr )I .5i
.}E
..
'	# decrease relative indent
.de RE
.if !"\\$1"" \{.ie "\\$1"0" .nr )p 1 1
.		el .nr )p \\$1 1\}
.ds ]i \\*(]I\\n()p
.ds ]r \\*(]R\\n()p
.nr )I \\*(]i
.nr )R \\*(]r
.if \\n()p .nr )p -1
.}E
..
.nr )p 0 1
.ds ]I \\\\n(]
.ds ]R \\\\n()
.bd S 3 3
.if t .ds R \(rg
.if n .ds R (Reg.)
.ds S \s10
.hy 14

.if !'\*(Lv'ADVANCED' .ig
.ds pT \*(Lv \*(OS USERS
..
.if '\*(Lv'ADVANCED' .ig
.ds pT \*(OS USERS
..

.ds ]W Psi Release 2.0

.\" This is used to ignore blanks on a line
.\" Its purpose is to make the troff input look prettier.
.de __
\\$1
..

.\" Start List
.de sL                  \" .sL: start an optional list
.di dL
.LP   \" This resets some things, apparently
.nf
..

.\" End List
.de eL                  \" .eL: end an optional list under heading $1
.di
.fi
.\" The number 40 on the following line must be change if sL or eL are changed
.if \\n(dn>40  \{\
.\"SH \\$1 -- \\n(dn \" Use this line for debugging
.SH \\$1
.nf
.dL
.fi
.\}
..

.\" The input skip string, used to space headings.
.ds sS \0\0\0\0\0\0\0

.\" Input Section Header
.iS
.de iS
.LP
.nf
\\$1
.fi
..

.\" Input Line
.de iL
.IP "\\$1" 7
.if !'\\$2'' \{\
\\$2
.\}
..

.\" Input Option
.de iO
.IP "\\*(sS\\$1" 14
.if !'\\$2'' \{\
\\$2
.\}
..

.\" Input Option Value
.de iV
.IP "\\*(sS\\*(sS\\$1" 21
.if !'\\$2'' \{\
\\$2
.\}
..

.\" Start CMS
.de sC
.if !'\\*(OS'CMS' .ig eC
..
.\" End Advanced with .eC

.\" Start UNIX
.de sU
.if !'\\*(OS'UNIX' .ig eU
..
.\" End Advanced with .eU

.\" Start Advanced
.de sA
.if !'\\*(Lv'ADVANCED' .ig eA
..
.\" End Advanced with .eA

.\" Start Beginner
.de sB
.if !'\\*(Lv'' .ig eB
..
.\" End Beginner with .eB

.\" Psi Name
.de pN                  \" .pN: convert a generic file name to a specific name
.ta 2.5in
.if '\*(OS'CMS' \{\
. ds pO \\$1
. if '\\$1'OUTPUT' .ds pO             \" Unix only
. if '\\$1'BASIS' .ds pO BASIS DATA
. if '\\$1'PBASIS' .ds pO PBASIS DATA
. if '\\$1'HVIB_IN'  .ds pO HVIB15
. if '\\$1'HVIB_OUT' .ds pO FILE15
. if '\\$1'FILE91A' .ds pO FILE91
. if '\\$1'FILE92A' .ds pO FILE92
. if !'\\*(pO'' \\$3\\*(pO\\$2
.\}
.if '\*(OS'UNIX' \{\
. ds pO \\$1
. if '\\$1'INPUT' .ds pO input.dat
. if '\\$1'LMO' .ds pO lmo.dat
. if '\\$1'CONTOUR' .ds pO contour.ps
. if '\\$1'CMO' .ds pO cmo.dat
. if '\\$1'BASIS' .ds pO basis.dat
. if '\\$1'PBASIS' .ds pO pbasis.dat
. if '\\$1'RESUL1' .ds pO resul1.dat
. if '\\$1'RESUL2' .ds pO resul2.dat
. if '\\$1'RESUL3' .ds pO             \" CMS only
. if '\\$1'SLOFILE' .ds pO            \" CMS only
. if '\\$1'INTDERO' .ds pO            \" CMS only
. if '\\$1'MAKEFT' .ds pO resul3.dat
. if '\\$1'INTDER1' .ds pO intder1.dat
. if '\\$1'INTDIFO' .ds pO intdifo.dat
. if '\\$1'IDER'   .ds pO ider.dat
. if '\\$1'OPDM48' .ds pO file51.dat
. if '\\$1'HVIB_IN' .ds pO file15.dat
. if '\\$1'HVIB_OUT' .ds pO file16.dat
. if '\\$1'FILE12A' .ds pO file12a.dat
. if '\\$1'FILE16A' .ds pO file16a.dat
. if '\\$1'FILE21A' .ds pO file21a.dat
. if '\\$1'FILE11' .ds pO file11.dat
. if '\\$1'FILE12' .ds pO file12.dat
. if '\\$1'FILE13' .ds pO file13.dat
. if '\\$1'FILE14' .ds pO file14.dat
. if '\\$1'TOTAL15' .ds pO total15.dat
. if '\\$1'TOTAL20' .ds pO total20.dat
. if '\\$1'FILE15' .ds pO file15.dat
. if '\\$1'FILE16' .ds pO file16.dat
. if '\\$1'FILE17' .ds pO file17.dat
. if '\\$1'FILE18' .ds pO file18.dat
. if '\\$1'FILE19' .ds pO file19.dat
. if '\\$1'FILE20' .ds pO file20.dat
. if '\\$1'FILE21' .ds pO file21.dat
. if '\\$1'FILE22' .ds pO file22.dat
. if '\\$1'FILE23' .ds pO file23.dat
. if '\\$1'FILE24' .ds pO file24.dat
. if '\\$1'FILE25' .ds pO file25.dat
. if '\\$1'FILE91A' .ds pO file91a.dat
. if '\\$1'FILE92A' .ds pO file92a.dat
. if '\\$1'CHECK' .ds pO tape3.dat
. if '\\$1'OUTPUT' .ds pO output.dat\" Unix only
. if '\\$1'FILE6' .ds pO              \" CMS only
. if '\\$1'BMAT' .ds pO input.dat
. if '\\$1'INTCO' .ds pO intco.dat
. if '\\$1'GEOM' .ds pO geom.dat
. if '\\$1'FCONST' .ds pO fconst.dat
. if !'\\*(pO'' \\$3\\*(pO\\$2
.\}
..                      \" End of .pN macro definition

.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.
