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Index

! (comments in input)
3.1
***
6.1
, (comma)
3.1
--
3.1 | 6.2
2nd Order Vibrational Perturbation Theory
56
; (end of input record)
3.1
ACCURACY
16.9.3 | 19.8.2
ACPF
20.3.2
ACTIVE
46.2.4
ADD
38.2.6 | 45.1.1 | 46.4.7 | 64.3
AIMS
30
ALTERN
43.9.6
ANGULAR
17.3.3
AOINT
14.1
AQCC
20.3.2
arrays
3.9.1
ASYMP
17.2.9
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
BDCD
24.6
BMAT
46.2.2
BQVCCD
24.5
BQVCCD(T)
24.5
BRUECKNER
24.3.1
CANONICAL
19.5.7
CANORB
19.5.7
CASPROJ
43.9.3
CASPT2-F12
35
CASSCF
19 | 43
CASVB
43
CCSD
20 | 24.1 | 24.1
CCSD(T)
24.1
CCSD-F12
35
CEPA
20.3.1
CHARGE
4.9
CHECK
24.1 | 25
CI
20 | 20
CI-PRO
20
CIGUESS
19.5.2
CIS
25.5 | 25.5
CISD
20 | 24.4
CIWEIGHTS
43.11.3
CLEAR
8.10
CLEARALL
8.10
CLOSED
4.10 | 16.2.2 | 19.2.3 | 20.2.3
Cluster correction
20.7
COEFFS
43.10.3
COMPRESS
14.1
CON
19.4.3 | 20.2.9 | 43.4.1
CONFIG
19.6.1
CONICAL
46.2.19
COORD
46.2.2
coordinates
46.2.2
B-matrix
46.2.2
cartesian
46.2.2
natural internal
46.2.2
Z-Matrix
46.2.2
COPT
19.8.5
CORE
4.10 | 18.6.2 | 20.2.2 | 36.3
COSMO
58
COUNTERPOISE
10.7.1
counterpoise calculation
automatic
10.7.1
Cowan-Griffin
38.6
CPHF
23.6
CPMCSCF
19.9.1
CPP
13
CPROP
25.6
CRD
10.3
CRIT
43.9.1
CUBE
38.7
CUT
46.2.14
Darwin
38.6
DATA
4.5 | 7.4
Databases
66.2
Davidson correction
20.7
DCSD
24.6
DCSD-F12
35
DDR
41
DELETE
7.2 | 38.2.6
DELOCAL
18.4
DELSTRUC
43.10.9
DEMC
45.1.8
DENSITY
4.11 | 17.2.1 | 18.7.5 | 38.1.2 | 38.2.2 | 38.3.2
Density fitting
15
Density matrices
4.11
DF-LMP2
32.10
DF-MP2
23.7
DF-MP2-F12
35
DF-RKS
17
DF-RMP2-F12
35
DF-UKS
17
DFT
17
DFT Embedding
62
DFTBLOCK
17.2.7
DFTDUMP
17.2.8
DFTFACTOR
17.2.3
DFTTHRESH
17.2.2
Difference gradients
19.9.2
DH
17.2.4
Diabatization
42
DIIS
19.8.5 | 24.7
DIP
38.5.1
DIP+
38.5.1
dipole field
38.5.1
DIRECT
14.3 | 16.9.8
DISPCORR
17.5
dispersion correction
17.5
distributed multipole analysis
38.2
DM
19.7.3 | 20.3.15 | 23.3 | 24.12
DMA
38.2.1
DO
6.6
DO loops
6.6
DONT
19.6.3
dual basis sets
24.14
DUMMY
10.7
Dummy-centres (Q,X)
10.1.1
DUMP
36.9
Dynamics
30
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 | 34
EOM-CCSD
25
EOMPAR
25.2
EOMPRINT
25.3
ERASE
7.3
Ewald summation
61.4
Examples
5
EXCHANGE
17.2.3
EXPEC
6.13 | 16.7 | 19.7.1 | 20.3.13 | 23.1 | 23.2 | 24.11
EXPEC2
19.7.2
Expectation values
6.13 | 23.1 | 23.2 | 24.11
Explicit correlation
35
Explicitly correlated methods
35
Expressions
3.7
EXTRA
64.4
extrapolate
51
FCI
36
FCIQMC
28
FCON
57
FIELD
38.5.3
FIELD+
38.5.3
FILE
7.1
Files
4.2
FIXORB
43.10.7
FIXSTRUC
43.10.8
FMS
30
FOCK
18.7.4 | 20.3.10
FORCE
45.1
Franck-Condon factors
57
FREEZE
19.2.4
FREQUENCIES
47 | 47
energy variables
47.7
FROZEN
4.10 | 19.2.2
FULL
43.10.10
Full CI
36
G1
21.4
Gaussian
10.3
GDIRECT
14.3
GENERAL
38.2.3
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
46
automatic
46
conical intersection
46.2.19
convergence criteria
46.1.3
counterpoise correction
46.4.7
DIIS method
46 | 46.2.1
energy variables
46.2.17
quadratic steepest descent method
46 | 46.2.1 | 46.2.16
rational function method
46 | 46.2.1
saddle point
46.2.1 | 46.2.11
transition state
46.2.1 | 46.2.11
GEXPEC
6.13
GOPENMOL
38.8
GOTO
6.7.2
GPARAM
7.6
GPRINT
6.12
gradients
44.7.2
GRADTYP
45.1
GRID
17.3
Grid to grid transformations
53.2
GRIDPRINT
17.3.7
GRIDSAVE
17.3.5
GRIDSYM
17.3.6
GRIDTHRESH
17.3.1
GROUP
18.6.3 | 43.10.10
GTHRESH
6.11
GUESS
43.7
HAMILTONIAN
14.2
Help
4.13
HESS
19.9.4
HESSELEM
46.2.8
HESSIAN
19.9.4 | 46.2.6 | 46.2.6 | 46.2.8
elements
46.2.8
model
46.2.6 | 46.2.6
numerical
46.2.7
HF,options
16
HF-SCF
16
Hints
1
IF
6.7.1
IF blocks
6.7.1
IMC
61.3
Imported hamiltonian
14.2
INACTIVE
46.2.5
INCLUDE
3.1 | 6.4
Incremental Monte Carlo
61.3
Indexed Variables
8.6
INDIVIDUAL
38.3.3
INIT
64.10
input format
3.1
input structure
4.1
INSTANTON
50
Integral-direct
14.3
integrals
14
INTOPT
19.8.5
Intrinsic functions
3.8
intrinsic reaction coordinate
46.2.1 | 46.2.16
Introductory examples
5
IPOL
16.9.6
IPRINT
19.8.1
IRC
46.2.1 | 46.2.16
IRREPS
43.10.2
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
34
LCCSD
32
LDCSD
32
libmol
11.3 | 12.1
library
12.1
LIMIT
38.2.4
LINEAR
38.2.3
LINESEARCH
46.2.15
LMP2
32
LOCAL
19.5.8
Local correlation
32
LOCALI
18
Localization space
18.6
LOCAO
18.5
LOCORB
19.5.8
loops
4.7
LQUANT
19.4.5
LT-DF-LCC2
34
Macros in string variables
8.5
Many-body expansion
61
MASS
10.6
Mass-velocity
38.6
Matrix operations
65
MATROP
65
MAXDAV
20.3.8
MAXITER
16.9.2 | 19.8.3 | 20.3.7 | 43.9.2
MBE
61
MCSCF
19 | 19.1 | 45.1.4
MCSCF hessian
19.9.4
MEMORY
6.5
Memory allocation
4.6
MERGE
64
METHOD
46.2.1
Minimize
49
MOLDEN
10.3.1
molpro
2
Molpro help
4.13
Molpro2000
B..9
Molpro2002
B..7
Molpro2006.1
B..6
Molpro2008.1
B..5
Molpro2009.1
B..4
Molpro2012.1
B..2
Molpro2015.1
B..1
Molpro98
B..9
molpro_basis
11.3
MOVE
64.2
MP2
23
MP2-F12
35
MP2-R12
35
MP3
23
MP4
23
MPP
2.2
MPP systems
2.2
MPPX
2.2
MRCI
20
MRCI-F12
20 | 35
Mulliken analysis
38.3
MULTI
19 | 19.1
multireference PT
22.1
NACM
19.9.3 | 45.1.7
NACME
19.9.3 | 41
NATORB
19.5.6 | 20.3.16 | 23.4 | 24.13
Natural Bond Orbital analysis
38.4
NBO
18 | 38.4.1
NELEC
4.9
NEVPT2
22.1
NOCASPROJ
43.9.3
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 | 41 | 42
NONLINEAR
19.8.5
NONUCLEAR
38.2.5
NOORDER
18.7.1
NOPAIR
20.2.13
NOSINGLE
20.2.13
NOSYMPROJ
43.10.6
NUMERICAL
45.2 | 46.2.10
Numerical gradients
45.2
NUMHES
46.2.7
OCC
4.10 | 16.2.1 | 18.6.1 | 19.2.1 | 20.2.1 | 36.2
ODCD
24.6
OFFDIAG
18.6.4
OFFSET
64.5
OPEN
16.2.3
OPTG
46
OPTIM
43.9.5
OPTION
20.3.17 | 21.9 | 46.2.16
OQVCCD
24.5
OQVCCD(T)
24.5
ORB
43.7.1
ORBIT
36.1
ORBITAL
4.11 | 16.3 | 18.1 | 18.7.3 | 19.5.4 | 20.2.4 | 38.1.3 | 45.1.3 | 64.1
orbital localization
18
orbital manipulation
64
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
36.3
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
36.2
MCSCF
19.2.1
ORBPERM
43.8
ORBPRINT
16.9.5 | 19.8.1
ORBREL
43.10.5
ORTH
16.9.7 | 43.10.10 | 64.7
ORTHCON
43.10.10
PAIR
20.2.12
PAIRS
20.2.12 | 43.10.10
Parallel
2.2
PARAM
20.3.18
PBC
60
Periodic boundary conditions
60
PESTRANS
53.3
Plotting
10.3.1
Polarizabilities
23.5
POLARIZABILITY
16.8
POLY
53.1
Polynomial representations
53.1
POP
38.3.1
population analysis
38.3 | 38.4
POTENTIAL
17.2.6
Potential energy surfaces
52
PRINT
18.10 | 19.8.1 | 20.5 | 36.8 | 38.1.5 | 43.12 | 46.2.18 | 64.12 | 65.18
PROC
6.8
Procedures
6.8
program structure
4
PROJECT
20.3.3 | 64.6
properties
38
CI
20.3.13
MCSCF
19.7
PROPERTY
38.1.1
pseudopotential
12
PSPACE
19.4.4 | 20.3.9
PUNCH
7.5
PUT
10.3
QCI
20 | 24.2
QM/MM
58.1
QUAD
38.5.2
QUAD+
38.5.2
quadrupole field
38.5.2
QVCCD
24.5
RADIAL
17.3.2
RADIUS
38.2.7
random-phase approximation
17.7
RANGEHYBRID
17.2.5
Rates
50
RCCSD
26
RDCSD
26
RDCSD-F12
35
reaction path
46.2.1 | 46.2.16
READ
43.7.3
READPUN
4.2
READVAR
8.11
records
4.3
REF
20.2.6
References
References
REFSTATE
20.2.11
REL
38.6
Relativistic corrections
38.6
RELAX
25.1
RESTART
4.4 | 6.3
RESTRICT
19.4.1 | 20.2.8
RHF
16
RHF-SCF
16
RI-MP2
23.7
Ring polymers
50
RKS
17
RKS-SCF
17
RMP2-F12
35
ROOT
46.2.11
ROTATE
16.5 | 19.5.3 | 64.9
ROTATEA
16.5
RPA
17.7
RS2
21 | 21
RS2C
21
RS3
21 | 21
Running MOLPRO
2
SADDLE
43.9.4
SAMC
45.1.6
SAPT
37
SAVE
16.3 | 18.2 | 19.5.5 | 19.5.5 | 20.3.11 | 24.8 | 43.6 | 64.11
SCALE
45.1.2
SCF
16
SCHMIDT
64.8
SCORR
43.11.1
SCS-MP2
23.8
SELECT
19.4.2 | 20.2.7
SERVICE
43.14
SET
8.1
SHIFT
16.9.1 | 20.3.6
SHOW
8.9.1
sorted integrals
14.1
SPECIAL
43.14
Special Variables
8.8
SPIN
4.9
SPINBASIS
43.4.2
START
16.4.1 | 19.5.1 | 20.3.12 | 24.9 | 43.5 | 43.14
STATE
19.3.2 | 20.2.10 | 36.6
STATUS
6.10
STEP
19.8.5 | 46.2.12
String variables
8.3
STRONG
43.10.10
STRUC
43.7.2
Summary of keywords
4.12
SURF
52
SYM
16.6
SYMELM
43.10.1
symmetry
10.2
WF card
4.9
additional
MCSCF
19.6.4
SCF
16.6
Integral program
4.8
SYMPROJ
43.10.6
System variables
8.4
TABLE
9.1
Tables
9.1
TDDFT
17.6
TDHF
63
TDKS
63
TEST
19.8.4
The VCI Program
55.1
The vibrational MP2 program
55.2
The vibrational multi-reference CI program
55.3
The VIBSTATE Program
54.3
The VMCSCF Program
54.2
The VSCF Program
54.1
THERMO
47.8
THR
36.7
THRESH
18.8 | 19.8.5 | 20.4 | 24
time-dependent density-functional theory
17.6
TRAN
19.7.1
TRAN2
19.7.2
TRANH
20.3.4
TRANS
20.3.14 | 25.1 | 43.10.4
Transformation of the coordinate system
53.3
TRNINT
19.8.7
TRUST
46.2.13
Tunnelling splittings
50
UCCSD
26
UCCSD-F12
35
UDCSD
26
UDCSD-F12
35
UHF
16
UHF-SCF
16
UKS
17
UKS-SCF
17
UNCOMPRESS
14.1
UPDATE
46.2.9
VARIABLE
46.2.17 | 47.7
variables
8
Indexed
8.6
Introduction
3.9
Setting
8.1
Special
8.8
String
8.3
System
8.4
VB
19.10 | 43
VBDUMP
19.8.6 | 43.2.1
VBWEIGHTS
43.11.2
VCI
55.1
Vector operations
8.7
VGRID
53.2
Vibration correlation programs
55
vibrational frequencies
47
Vibrational SCF programs
54
VIBSTATE
54.3
VMCSCF
54.2
VMP2
55.2
VMRCI
55.3
VORONOI
17.3.4
VPT2
56
VSCF
54.1
wavefunction definition
4.9
WEIGHT
19.3.3
WF
4.9 | 16.2 | 19.3.1 | 20.2.5 | 36.4
WRITE
43.14
XYZ
10.1.2 | 10.3
Z-matrix
10.1.1
ZMAT
10.1.1


molpro@molpro.net 2017-10-23