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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
41.2.4
ADD
33.2.6 | 40.1.1 | 41.4.7 | 50.3
ALTERN
38.9.6
ANGULAR
17.3.3
AOINT
14.1
AQCC
20.3.2
arrays
3.9.1
Atomic mass
10.6
BASIS
11.4 | 11.5
cartesian
11.2
spherical harmonic
11.2
basis set
11
contraction
11.7
even tempered
11.6
primitive
11.6
BCCD
24.3
BMAT
41.2.2
BRUECKNER
24.3.1
CANONICAL
19.5.6
CANORB
19.5.6
CASPROJ
38.9.3
CASSCF
19 | 38
CASVB
38
CCSD
20 | 24.1 | 24.1
CCSD(T)
24.1
CCSD-F12
30
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
38.11.3
CLEAR
8.10
CLEARALL
8.10
CLOSED
4.10 | 16.2.2 | 19.2.3 | 20.2.3
COEFFS
38.10.3
COMPRESS
14.1
CON
19.4.3 | 20.2.9 | 38.4.1
CONFIG
19.6.1
CONICAL
41.2.19
COORD
41.2.2
coordinates
41.2.2
B-matrix
41.2.2
cartesian
41.2.2
natural internal
41.2.2
Z-Matrix
41.2.2
COPT
19.8.5
CORE
4.10 | 18.6.2 | 20.2.2 | 31.3
COSMO
48
Cowan-Griffin
33.6
CPHF
23.3
CPMCSCF
19.9.1
CPP
13
CPROP
25.6
CRD
10.3
CRIT
38.9.1
CUBE
33.7
CUT
41.2.14
Darwin
33.6
DATA
4.5 | 7.4
DDR
36
DELETE
7.2 | 33.2.6
DELOCAL
18.4
DELSTRUC
38.10.9
DEMC
40.1.8
DENSITY
4.11 | 17.2.1 | 18.7.5 | 33.1.2 | 33.2.2 | 33.3.2
Density fitting
15
Density matrices
4.11
DF-LMP2
29.10
DF-MP2
23.4
DF-MP2-F12
30
DF-RKS
17
DF-RMP2-F12
30
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
37
DIIS
19.8.5 | 24.5
DIP
33.5.1
DIP+
33.5.1
dipole field
33.5.1
DIRECT
14.2 | 16.9.8
DISPCORR
17.5
dispersion correction
17.5
distributed multipole analysis
33.2
DM
19.7.3 | 20.3.15 | 23.1 | 24.7
DMA
33.2.1
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
31.6
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
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
30
Explicitly correlated methods
30
Expressions
3.7
EXTRA
50.4
extrapolate
44
FCI
31
FIELD
33.5.3
FIELD+
33.5.3
FILE
7.1
Files
4.2
FIXORB
38.10.7
FIXSTRUC
38.10.8
FOCK
18.7.4 | 20.3.10
FORCE
40.1
FREEZE
19.2.4
FREQUENCIES
42 | 42
energy variables
42.7
FROZEN
4.10 | 19.2.2
FULL
38.10.10
Full CI
31
G1
21.4
Gaussian
10.3
GDIRECT
14.2
GENERAL
33.2.3
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
41
automatic
41
conical intersection
41.2.19
convergence criteria
41.1.3
counterpoise correction
41.4.7
DIIS method
41 | 41.2.1
energy variables
41.2.17
quadratic steepest descent method
41 | 41.2.1 | 41.2.16
rational function method
41 | 41.2.1
saddle point
41.2.1 | 41.2.11
transition state
41.2.1 | 41.2.11
GEXPEC
6.13
GOPENMOL
33.8
GOTO
6.7.2
GPARAM
7.6
GPRINT
6.12
gradients
39.7.2
GRADTYP
40.1
GRID
17.3
GRIDPRINT
17.3.7
GRIDSAVE
17.3.5
GRIDSYM
17.3.6
GRIDTHRESH
17.3.1
GROUP
18.6.3 | 38.10.10
GTHRESH
6.11
GUESS
38.7
Help
4.13
HESS
19.9.4
HESSELEM
41.2.8
HESSIAN
19.9.4 | 41.2.6 | 41.2.6 | 41.2.8
elements
41.2.8
model
41.2.6 | 41.2.6
numerical
41.2.7
HF,options
16
HF-SCF
16
Hints
1
IF
6.7.1
IF blocks
6.7.1
INACTIVE
41.2.5
INCLUDE
3.1 | 6.4
Indexed Variables
8.6
INDIVIDUAL
33.3.3
INIT
50.10
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
41.2.1 | 41.2.16
Introductory examples
5
IPOL
16.9.6
IPRINT
19.8.1
IRC
41.2.1 | 41.2.16
IRREPS
38.10.2
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
libmol
11.3 | 12.1
library
12.1
LIMIT
33.2.4
LINEAR
33.2.3
LINESEARCH
41.2.15
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
Macros in string variables
8.5
MASS
10.6
Mass-velocity
33.6
Matrix operations
51
MATROP
51
MAXDAV
20.3.8
MAXITER
16.9.2 | 19.8.3 | 20.3.7 | 38.9.2
MCSCF
19 | 19.1 | 40.1.4
MCSCF hessian
19.9.4
MEMORY
6.5
Memory allocation
4.6
MERGE
50
METHOD
41.2.1
Minimize
43
MOLDEN
10.3.1
molpro
2
Molpro help
4.13
Molpro2000
B..6
Molpro2002
B..4
Molpro2006.1
B..3
Molpro2008.1
B..2
Molpro2009.1
B..1
Molpro98
B..6
molpro_basis
11.3
MOVE
50.2
MP2
23
MP2-F12
30
MP2-R12
30
MP3
23
MP4
23
MPP
2.2
MPP systems
2.2
MPPX
2.2
Mulliken analysis
33.3
MULTI
19 | 19.1
multireference PT
22.1
NACM
19.9.3 | 40.1.7
NACME
19.9.3 | 36
NATORB
19.5.5 | 20.3.16 | 24.8
Natural Bond Orbital analysis
33.4
NBO
18 | 33.4.1
NELEC
4.9
NEVPT2
22.1
NOCASPROJ
38.9.3
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 | 36 | 37
NONLINEAR
19.8.5
NONUCLEAR
33.2.5
NOORDER
18.7.1
NOPAIR
20.2.13
NOSINGLE
20.2.13
NOSYMPROJ
38.10.6
NUMERICAL
40.2 | 41.2.10
Numerical gradients
40.2
NUMHES
41.2.7
OCC
4.10 | 16.2.1 | 18.6.1 | 19.2.1 | 20.2.1 | 31.2
OFFDIAG
18.6.4
OFFSET
50.5
OPEN
16.2.3
OPTG
41
OPTIM
38.9.5
OPTION
20.3.17 | 21.9 | 41.2.16
ORB
38.7.1
ORBIT
31.1
ORBITAL
4.11 | 16.3 | 18.1 | 18.7.3 | 19.5.3 | 20.2.4 | 33.1.3 | 40.1.3 | 50.1
orbital localization
18
orbital manipulation
50
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
31.3
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
31.2
MCSCF
19.2.1
ORBPERM
38.8
ORBPRINT
16.9.5 | 19.8.1
ORBREL
38.10.5
ORTH
16.9.7 | 38.10.10 | 50.7
ORTHCON
38.10.10
PAIR
20.2.12
PAIRS
20.2.12 | 38.10.10
Parallel
2.2
PARAM
20.3.18
Plotting
10.3.1
Polarizabilities
23.2
POLARIZABILITY
16.8
POP
33.3.1
population analysis
33.3 | 33.4
POTENTIAL
17.2.5
Potential energy surfaces
45
PRINT
18.10 | 19.8.1 | 20.5 | 31.5 | 33.1.5 | 38.12 | 41.2.18 | 50.12 | 51.18
PROC
6.8
Procedures
6.8
program structure
4
PROJECT
20.3.3 | 50.6
properties
33
CI
20.3.13
MCSCF
19.7
PROPERTY
33.1.1
pseudopotential
12
PSPACE
19.4.4 | 20.3.9
PUNCH
7.5
PUT
10.3
QCI
20 | 24.2
QM/MM
48.1
QUAD
33.5.2
QUAD+
33.5.2
quadrupole field
33.5.2
RADIAL
17.3.2
RADIUS
33.2.7
RANGEHYBRID
17.2.4
reaction path
41.2.1 | 41.2.16
READ
38.7.3
READPUN
4.2
READVAR
8.11
records
4.3
REF
20.2.6
References
References
REFSTATE
20.2.11
REL
33.6
Relativistic corrections
33.6
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
30
ROOT
41.2.11
ROTATE
16.5 | 19.5.2 | 50.9
ROTATEA
16.5
RS2
21 | 21
RS2C
21
RS3
21 | 21
Running MOLPRO
2
SADDLE
38.9.4
SAMC
40.1.6
SAPT
32
SAVE
16.3 | 18.2 | 19.5.4 | 19.5.4 | 20.3.11 | 38.6 | 50.11
SCALE
40.1.2
SCF
16
SCHMIDT
50.8
SCORR
38.11.1
SCS-MP2
23.5
SELECT
19.4.2 | 20.2.7
SERVICE
38.14
SET
8.1
SHIFT
16.9.1 | 20.3.6
SHOW
8.9.1
sorted integrals
14.1
SPECIAL
38.14
Special Variables
8.8
SPIN
4.9
SPINBASIS
38.4.2
START
16.4.1 | 19.5.1 | 20.3.12 | 38.5 | 38.14
STATE
19.3.2 | 20.2.10
STATUS
6.10
STEP
19.8.5 | 41.2.12
String variables
8.3
STRONG
38.10.10
STRUC
38.7.2
Summary of keywords
4.12
SURF
45
SYM
16.6
SYMELM
38.10.1
symmetry
10.2
WF card
4.9
additional
MCSCF
19.6.4
SCF
16.6
Integral program
4.8
SYMPROJ
38.10.6
System variables
8.4
TABLE
9.1
Tables
9.1
TEST
19.8.4
The VCI Program
47
The VSCF Program
46
THERMO
42.8
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 | 38.10.4
TRNINT
19.8.7
TRUST
41.2.13
UCCSD-F12
30
UHF
16
UHF-SCF
16
UKS
17
UKS-SCF
17
UNCOMPRESS
14.1
UPDATE
41.2.9
VARIABLE
41.2.17 | 42.7
variables
8
Indexed
8.6
Introduction
3.9
Setting
8.1
Special
8.8
String
8.3
System
8.4
VB
19.10 | 38
VBDUMP
19.8.6 | 38.2.1
VBWEIGHTS
38.11.2
VCI
47
Vector operations
8.7
vibrational frequencies
42
VORONOI
17.3.4
VSCF
46
wavefunction definition
4.9
WEIGHT
19.3.3
WF
4.9 | 16.2 | 19.3.1 | 20.2.5 | 31.4
WRITE
38.14
XYZ
10.1.2 | 10.3
Z-matrix
10.1.1
ZMAT
10.1.1

molpro@molpro.net 2010-03-09