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Index

! (comments in input)
3.1
***
6.1
, (comma)
3.1
--
3.1 | 6.2
; (end of input record)
3.1
ACCURACY
16.9.3 | 19.8.2
ACPF
20.3.2
ACTIVE
42.2.4
ADD
34.2.6 | 41.1.1 | 42.4.7 | 55.3
ALTERN
39.9.6
ANGULAR
17.3.3
AOINT
14.1
AQCC
20.3.2
arrays
3.9.1
Atomic mass
10.6
BASIS
11.4
cartesian
11.2
spherical harmonic
11.2
basis set
11
contraction
11.9
even tempered
11.8
individual atoms
11.5
primitive
11.8
BCCD
24.3
BMAT
42.2.2
BRUECKNER
24.3.1
CANONICAL
19.5.6
CANORB
19.5.6
CASPROJ
39.9.3
CASSCF
19 | 39
CASVB
39
CCSD
20 | 24.1 | 24.1
CCSD(T)
24.1
CCSD-F12
31
CEPA
20.3.1
CHARGE
4.9
CHECK
24.1 | 25
CI
20 | 20
CI-PRO
20
CIS
25.5 | 25.5
CISD
20 | 24.4
CIWEIGHTS
39.11.3
CLEAR
8.10
CLEARALL
8.10
CLOSED
4.10 | 16.2.2 | 19.2.3 | 20.2.3
Cluster correction
20.7
COEFFS
39.10.3
COMPRESS
14.1
CON
19.4.3 | 20.2.9 | 39.4.1
CONFIG
19.6.1
CONICAL
42.2.19
COORD
42.2.2
coordinates
42.2.2
B-matrix
42.2.2
cartesian
42.2.2
natural internal
42.2.2
Z-Matrix
42.2.2
COPT
19.8.5
CORE
4.10 | 18.6.2 | 20.2.2 | 32.3
COSMO
52
Cowan-Griffin
34.6
CPHF
23.3
CPMCSCF
19.9.1
CPP
13
CPROP
25.6
CRD
10.3
CRIT
39.9.1
CUBE
34.7
CUT
42.2.14
Darwin
34.6
DATA
4.5 | 7.4
Davidson correction
20.7
DDR
37
DELETE
7.2 | 34.2.6
DELOCAL
18.4
DELSTRUC
39.10.9
DEMC
41.1.8
DENSITY
4.11 | 17.2.1 | 18.7.5 | 34.1.2 | 34.2.2 | 34.3.2
Density fitting
15
Density matrices
4.11
DF-LMP2
29.10
DF-MP2
23.4
DF-MP2-F12
31
DF-RKS
17
DF-RMP2-F12
31
DF-UKS
17
DFT
17
DFTBLOCK
17.2.6
DFTDUMP
17.2.7
DFTFACTOR
17.2.3
DFTTHRESH
17.2.2
Difference gradients
19.9.2
Diabatization
38
DIIS
19.8.5 | 24.5
DIP
34.5.1
DIP+
34.5.1
dipole field
34.5.1
DIRECT
14.2 | 16.9.8
DISPCORR
17.5
dispersion correction
17.5
distributed multipole analysis
34.2
DM
19.7.3 | 20.3.15 | 23.1 | 24.7
DMA
34.2.1
DO
6.6
DO loops
6.6
DONT
19.6.3
dual basis sets
24.9
DUMMY
10.7
Dummy-centres (Q,X)
10.1.1
DUMP
32.6
ECP
12
library
12.1
effective core potential
12
ELSEIF
6.7.1
ENDDO
6.6
ENDIF
6.7.1
ENDZ
10.1.1
EOM
25 | 30
EOM-CCSD
25
EOMPAR
25.2
EOMPRINT
25.3
ERASE
7.3
Examples
5
EXCHANGE
17.2.3
EXPEC
6.13 | 16.7 | 19.7.1 | 20.3.13
EXPEC2
19.7.2
Expectation values
6.13
Explicit correlation
31
Explicitly correlated methods
31
Expressions
3.7
EXTRA
55.4
extrapolate
46
FCI
32
FIELD
34.5.3
FIELD+
34.5.3
FILE
7.1
Files
4.2
FIXORB
39.10.7
FIXSTRUC
39.10.8
FOCK
18.7.4 | 20.3.10
FORCE
41.1
FREEZE
19.2.4
FREQUENCIES
43 | 43
energy variables
43.7
FROZEN
4.10 | 19.2.2
FULL
39.10.10
Full CI
32
G1
21.4
Gaussian
10.3
GDIRECT
14.2
GENERAL
34.2.3
GEOMETRY
10.1 | 10.1
Geometry files
10.4
Writing CRD files
10.3
Writing Gaussian input
10.3
Writing MOLDEN input
10.3
Writing XMol files
10.3
XYZ input
10.1.2
Z-matrix
10.1.1
geometry optimization
42
automatic
42
conical intersection
42.2.19
convergence criteria
42.1.3
counterpoise correction
42.4.7
DIIS method
42 | 42.2.1
energy variables
42.2.17
quadratic steepest descent method
42 | 42.2.1 | 42.2.16
rational function method
42 | 42.2.1
saddle point
42.2.1 | 42.2.11
transition state
42.2.1 | 42.2.11
GEXPEC
6.13
GOPENMOL
34.8
GOTO
6.7.2
GPARAM
7.6
GPRINT
6.12
gradients
40.7.2
GRADTYP
41.1
GRID
17.3
GRIDPRINT
17.3.7
GRIDSAVE
17.3.5
GRIDSYM
17.3.6
GRIDTHRESH
17.3.1
GROUP
18.6.3 | 39.10.10
GTHRESH
6.11
GUESS
39.7
Help
4.13
HESS
19.9.4
HESSELEM
42.2.8
HESSIAN
19.9.4 | 42.2.6 | 42.2.6 | 42.2.8
elements
42.2.8
model
42.2.6 | 42.2.6
numerical
42.2.7
HF,options
16
HF-SCF
16
Hints
1
IF
6.7.1
IF blocks
6.7.1
INACTIVE
42.2.5
INCLUDE
3.1 | 6.4
Indexed Variables
8.6
INDIVIDUAL
34.3.3
INIT
55.10
input format
3.1
input structure
4.1
Integral-direct
14.2
integrals
14
INTOPT
19.8.5
Intrinsic functions
3.8
intrinsic reaction coordinate
42.2.1 | 42.2.16
Introductory examples
5
IPOL
16.9.6
IPRINT
19.8.1
IRC
42.2.1 | 42.2.16
IRREPS
39.10.2
Isotope mass
10.6
ITERATIONS
19.6.2
Keywords
4.12
KS
17
KS-SCF
17
LABEL
6.7.3
LATTICE
10.5 | 10.5
LCC2
30
libmol
11.3 | 12.1
library
12.1
LIMIT
34.2.4
LINEAR
34.2.3
LINESEARCH
42.2.15
LOCAL
19.5.7
Local correlation
29
LOCALI
18
Localization space
18.6
LOCAO
18.5
LOCORB
19.5.7
loops
4.7
LQUANT
19.4.5
LT-DF-LCC2
30
Macros in string variables
8.5
MASS
10.6
Mass-velocity
34.6
Matrix operations
56
MATROP
56
MAXDAV
20.3.8
MAXITER
16.9.2 | 19.8.3 | 20.3.7 | 39.9.2
MCSCF
19 | 19.1 | 41.1.4
MCSCF hessian
19.9.4
MEMORY
6.5
Memory allocation
4.6
MERGE
55
METHOD
42.2.1
Minimize
45
MOLDEN
10.3.1
molpro
2
Molpro help
4.13
Molpro2000
B..7
Molpro2002
B..5
Molpro2006.1
B..4
Molpro2008.1
B..3
Molpro2009.1
B..2
Molpro98
B..7
molpro_basis
11.3
MOVE
55.2
MP2
23
MP2-F12
31
MP2-R12
31
MP3
23
MP4
23
MPP
2.2
MPP systems
2.2
MPPX
2.2
Mulliken analysis
34.3
MULTI
19 | 19.1
multireference PT
22.1
NACM
19.9.3 | 41.1.7
NACME
19.9.3 | 37
NATORB
19.5.5 | 20.3.16 | 24.8
Natural Bond Orbital analysis
34.4
NBO
18 | 34.4.1
NELEC
4.9
NEVPT2
22.1
NOCASPROJ
39.9.3
NOCHECK
24.1 | 25
NOENEST
16.9.4
NOEXC
20.2.13
NOEXTRA
19.6.4
NOGPRINT
6.12
NOGRIDSAVE
17.3.5
NOGRIDSYM
17.3.6
Non-adiabatic coupling
19.9.3 | 37 | 38
NONLINEAR
19.8.5
NONUCLEAR
34.2.5
NOORDER
18.7.1
NOPAIR
20.2.13
NOSINGLE
20.2.13
NOSYMPROJ
39.10.6
NUMERICAL
41.2 | 42.2.10
Numerical gradients
41.2
NUMHES
42.2.7
OCC
4.10 | 16.2.1 | 18.6.1 | 19.2.1 | 20.2.1 | 32.2
OFFDIAG
18.6.4
OFFSET
55.5
OPEN
16.2.3
OPTG
42
OPTIM
39.9.5
OPTION
20.3.17 | 21.9 | 42.2.16
ORB
39.7.1
ORBIT
32.1
ORBITAL
4.11 | 16.3 | 18.1 | 18.7.3 | 19.5.3 | 20.2.4 | 34.1.3 | 41.1.3 | 55.1
orbital localization
18
orbital manipulation
55
orbital spaces
4.10
orbitals
4.11
closed
CI
20.2.3
MCSCF
19.2.3
closed shell
4.10
core
4.10
CI
20.2.2
FCI
32.3
frozen
4.10
MCSCF
19.2.2 | 19.2.4
internal
4.10
CI
20.2.1
occupied
4.10
CI
20.2.1
FCI
32.2
MCSCF
19.2.1
ORBPERM
39.8
ORBPRINT
16.9.5 | 19.8.1
ORBREL
39.10.5
ORTH
16.9.7 | 39.10.10 | 55.7
ORTHCON
39.10.10
PAIR
20.2.12
PAIRS
20.2.12 | 39.10.10
Parallel
2.2
PARAM
20.3.18
Plotting
10.3.1
Polarizabilities
23.2
POLARIZABILITY
16.8
POLY
48
Polynomial representations
48
POP
34.3.1
population analysis
34.3 | 34.4
POTENTIAL
17.2.5
Potential energy surfaces
47
PRINT
18.10 | 19.8.1 | 20.5 | 32.5 | 34.1.5 | 39.12 | 42.2.18 | 55.12 | 56.18
PROC
6.8
Procedures
6.8
program structure
4
PROJECT
20.3.3 | 55.6
properties
34
CI
20.3.13
MCSCF
19.7
PROPERTY
34.1.1
pseudopotential
12
PSPACE
19.4.4 | 20.3.9
PUNCH
7.5
PUT
10.3
QCI
20 | 24.2
QM/MM
52.1
QUAD
34.5.2
QUAD+
34.5.2
quadrupole field
34.5.2
RADIAL
17.3.2
RADIUS
34.2.7
RANGEHYBRID
17.2.4
reaction path
42.2.1 | 42.2.16
READ
39.7.3
READPUN
4.2
READVAR
8.11
records
4.3
REF
20.2.6
References
References
REFSTATE
20.2.11
REL
34.6
Relativistic corrections
34.6
RELAX
25.1
RESTART
4.4 | 6.3
RESTRICT
19.4.1 | 20.2.8
RHF
16
RHF-SCF
16
RI-MP2
23.4
RKS
17
RKS-SCF
17
RMP2-F12
31
ROOT
42.2.11
ROTATE
16.5 | 19.5.2 | 55.9
ROTATEA
16.5
RS2
21 | 21
RS2C
21
RS3
21 | 21
Running MOLPRO
2
SADDLE
39.9.4
SAMC
41.1.6
SAPT
33
SAVE
16.3 | 18.2 | 19.5.4 | 19.5.4 | 20.3.11 | 39.6 | 55.11
SCALE
41.1.2
SCF
16
SCHMIDT
55.8
SCORR
39.11.1
SCS-MP2
23.5
SELECT
19.4.2 | 20.2.7
SERVICE
39.14
SET
8.1
SHIFT
16.9.1 | 20.3.6
SHOW
8.9.1
sorted integrals
14.1
SPECIAL
39.14
Special Variables
8.8
SPIN
4.9
SPINBASIS
39.4.2
START
16.4.1 | 19.5.1 | 20.3.12 | 39.5 | 39.14
STATE
19.3.2 | 20.2.10
STATUS
6.10
STEP
19.8.5 | 42.2.12
String variables
8.3
STRONG
39.10.10
STRUC
39.7.2
Summary of keywords
4.12
SURF
47
SYM
16.6
SYMELM
39.10.1
symmetry
10.2
WF card
4.9
additional
MCSCF
19.6.4
SCF
16.6
Integral program
4.8
SYMPROJ
39.10.6
System variables
8.4
TABLE
9.1
Tables
9.1
TDHF
54
TDKS
54
TEST
19.8.4
The VCI Program
50
The VSCF Program
49
THERMO
43.8
THRESH
18.8 | 19.8.5 | 20.4 | 24
TRAN
19.7.1
TRAN2
19.7.2
TRANH
20.3.4
TRANS
20.3.14 | 25.1 | 39.10.4
TRNINT
19.8.7
TRUST
42.2.13
UCCSD-F12
31
UHF
16
UHF-SCF
16
UKS
17
UKS-SCF
17
UNCOMPRESS
14.1
UPDATE
42.2.9
VARIABLE
42.2.17 | 43.7
variables
8
Indexed
8.6
Introduction
3.9
Setting
8.1
Special
8.8
String
8.3
System
8.4
VB
19.10 | 39
VBDUMP
19.8.6 | 39.2.1
VBWEIGHTS
39.11.2
VCI
50
Vector operations
8.7
vibrational frequencies
43
Vibrational MP2
51
VMP2
51
VORONOI
17.3.4
VSCF
49
wavefunction definition
4.9
WEIGHT
19.3.3
WF
4.9 | 16.2 | 19.3.1 | 20.2.5 | 32.4
WRITE
39.14
XYZ
10.1.2 | 10.3
Z-matrix
10.1.1
ZMAT
10.1.1

molpro@molpro.net 2012-05-16