Index

! (comments in input)
3.1
***
6.1
, (comma)
3.1
--
3.1 | 6.2
2nd Order Vibrational Perturbation Theory
45
; (end of input record)
3.1
ACCURACY
16.11.3 | 28.8.2
ACPF
32.4
ACTIVE
39.2.4
ADD
38.1.1 | 39.4.7 | 39.4.8 | 47.2.6 | 69.3 | 69.3
AIMS
55
ALTERN
29.9.6
ANGULAR
17.3.3
AOINT
14.1
AQCC
32.4
arrays
3.9.1
ASYMP
17.2.9
Atomic mass
10.6
AVAS
31
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
19.3
BDCD
19.6
BMAT
39.2.2
BQVCCD
19.5
BQVCCD(T)
19.5
BRUECKNER
19.3.1
CAHF
16.2
CANONICAL
28.5.7
CANORB
28.5.7
CASPROJ
29.9.3
CASPT2-F12
22
CASSCF
28 | 29
CASVB
29
CCSD
19.1 | 19.1 | 32
CCSD(T)
19.1
CCSD-F12
22
CEPA
32.3
CHARGE
4.9
CHECK
19.1 | 20
CI
32 | 32
CI-PRO
32
CIGUESS
28.5.2
CIREC
32
CIS
20.5 | 20.5
CISD
19.4 | 32
CIWEIGHTS
29.11.3
CLEAR
8.10
CLEARALL
8.10
CLOSED
4.10 | 16.4.2 | 28.2.3 | 32.2.3
Cluster correction
32.24
COEFFS
29.10.3
COMPRESS
14.1
CON
28.4.3 | 29.4.1 | 32.2.9
CONFIG
28.6.5
CONICAL
39.2.19
COORD
39.2.2
coordinates
39.2.2
B-matrix
39.2.2
cartesian
39.2.2
natural internal
39.2.2
Z-Matrix
39.2.2
COPT
28.8.6
CORE
4.10 | 23.6.2 | 32.2.2 | 35.3
COSMO
51
COUNTERPOISE
10.7.1
counterpoise calculation
automatic
10.7.1
COUPLED
28.6.2
Cowan-Griffin
47.6
CPHF
18.6
CPMCSCF
28.9.1
CPP
13
CPROP
20.6
CRD
10.3
CRIT
29.9.1
CUBE
51.2
CUT
39.2.14
Darwin
47.6
DATA
4.5 | 7.4
Databases
71.2
Davidson correction
32.24
DCSD
19.6
DCSD-F12
22
DDR
53
DELETE
7.2 | 47.2.6
DELOCAL
23.4
DELSTRUC
29.10.9
DEMC
38.1.9
DENSITY
4.11 | 17.2.1 | 23.7.5 | 47.1.2 | 47.2.2 | 47.3.2
Density fitting
15
Density matrices
4.11
DF-LMP2
26.10
DF-MP2
18.7
DF-MP2-F12
22
DF-RKS
17
DF-RMP2-F12
22
DF-UKS
17
DFT
17
DFT Embedding
65
DFTBLOCK
17.2.7
DFTDUMP
17.2.8
DFTFACTOR
17.2.3
DFTTHRESH
17.2.2
Difference gradients
28.9.2
DH
17.2.4
Diabatization
54
DIIS
19.7 | 28.8.6
DIP
47.5.1
DIP+
47.5.1
dipole field
47.5.1
DIRECT
14.3 | 16.11.8
DISPCORR
17.7
dispersion correction
17.7 | 17.8
distributed multipole analysis
47.2
DM
18.3 | 19.12 | 28.7.3 | 32.17
DMA
47.2.1
DO
6.6
DO loops
6.6
DONT
28.6.6
dual basis sets
19.14
DUMMY
10.7
Dummy-centres (Q,X)
10.1.1
DUMP
35.9
Dynamics
55
ECP
12
library
12.1
effective core potential
12
Electronic-vibrational spectra
46.2
ELSEIF
6.7.1
Embedded many-body
66
ENDDO
6.6
ENDIF
6.7.1
ENDZ
10.1.1
EOM
20 | 27
EOM-CCSD
20
EOMPAR
20.2
EOMPRINT
20.3
ERASE
7.3
EVSPEC
46.2
Ewald summation
64.4
Examples
5
EXCHANGE
17.2.3
EXPEC
6.13 | 16.9 | 18.1 | 18.2 | 19.11 | 22.13.1 | 28.7.1 | 32.15
EXPEC2
28.7.2
Expectation values
6.13 | 18.1 | 18.2 | 19.11 | 22.13.1
Explicit correlation
22
Explicitly correlated methods
22
Expressions
3.7
EXTRA
69.4
extrapolate
50
EXX
17.6
FCI
35
FCIQMC
36
FCON
46.1
FIELD
47.5.3
FIELD+
47.5.3
FILE
7.1
Files
4.2
FIXORB
29.10.7
FIXSTRUC
29.10.8
FMS
55
FOCK
23.7.4 | 32.12
FORCE
38.1
fractional orbital occupation
17.11
Franck-Condon calculations
46
Franck-Condon factors
46.1
FREEZE
28.2.4
FREQUENCIES
40 | 40
energy variables
40.7
FROZEN
4.10 | 28.2.2
FULL
29.10.10
Full CI
35
G1
33.4
Gaussian
10.3
GDIRECT
14.3
GENERAL
47.2.3
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
39
automatic
39
conical intersection
39.2.19
convergence criteria
39.1.3
counterpoise correction
39.4.7
DIIS method
39 | 39.2.1
energy variables
39.2.17
F12 methods with CABS singles correction
39.4.8
quadratic steepest descent method
39 | 39.2.1 | 39.2.16
rational function method
39 | 39.2.1
saddle point
39.2.1 | 39.2.11
transition state
39.2.1 | 39.2.11
GEXPEC
6.13
GOPENMOL
51.3
GOTO
6.7.2
GPARAM
7.6
GPRINT
6.12
gradients
22.13 | 37.2.2
GRADTYP
38.1
GRID
17.3
Grid to grid transformations
42.2
GRIDGRAD
38.1.4
GRIDPRINT
17.3.7
GRIDSAVE
17.3.5
GRIDSYM
17.3.6
GRIDTHRESH
17.3.1
GROUP
23.6.3 | 29.10.10
GTHRESH
6.11
GUESS
29.7
HAMILTONIAN
14.2
Help
4.14
HESS
28.9.4
HESSELEM
39.2.8
HESSIAN
28.9.4 | 39.2.6 | 39.2.6 | 39.2.8
elements
39.2.8
model
39.2.6 | 39.2.6
numerical
39.2.7
HF,options
16
HF-SCF
16
Hints
1
HYBRID
28.6.3
ibba
24
IF
6.7.1
IF blocks
6.7.1
IMC
64.3
Imported hamiltonian
14.2
INACTIVE
39.2.5
INCLUDE
3.1 | 6.4
Incremental Monte Carlo
64.3
Indexed Variables
8.6
INDIVIDUAL
47.3.3
INIT
69.10
input format
3.1
input structure
4.1
INSTANTON
61
Integral-direct
14.3
integrals
14
INTOPT
28.8.6
Intrinsic functions
3.8
intrinsic reaction coordinate
39.2.1 | 39.2.16
Introductory examples
5
IPOL
16.11.6
IPRINT
28.8.1
IRC
39.2.1 | 39.2.16
IRREPS
29.10.2
Isotope mass
10.6
Keywords
4.13
KS
17
KS-SCF
17
ksrpa
58
LABEL
6.7.3
LATTICE
10.5 | 10.5
LCC2
27
LCCSD
26
LDCSD
26
LDF-HF
16.1
LHF
17.6 | 17.6.1
libmol
11.3 | 12.1
library
12.1
LIMIT
47.2.4
LINEAR
47.2.3
LINESEARCH
39.2.15
LMP2
26
LOCAL
28.5.8
Local correlation
26
Local Hartree-Fock
17.6.1
LOCALI
23
Localization space
23.6
LOCAO
23.5
LOCORB
28.5.8
loops
4.7
LQUANT
28.4.5
LT-DF-LCC2
27
Macros in string variables
8.5
Many-body expansion
64
MASS
10.6
Mass-velocity
47.6
Matrix operations
70
MATROP
70
MAXDAV
32.10
MAXITER
16.11.2 | 28.8.3 | 29.9.2 | 32.9
MBE
64
MCSCF
28 | 28.1 | 38.1.5
MCSCF hessian
28.9.4
MEMORY
6.5
Memory allocation
4.6
MERGE
69
METHOD
39.2.1
Minimize
60
MOLDEN
10.3.1
molpro
2
Molpro help
4.14
Molpro2000
B..10
Molpro2002
B..8
Molpro2006.1
B..7
Molpro2008.1
B..6
Molpro2009.1
B..5
Molpro2012.1
B..3
Molpro2015.1
B..2
Molpro2018.1
B..1
Molpro98
B..10
molpro_basis
11.3
MOVE
69.2
MP2
18
MP2 coupled
57.14
MP2-F12
22
MP2-R12
22
MP2C
57.14
MP3
18
MP4
18
MPP
2.2
MPP systems
2.2
MPPX
2.2
MRCI
32 | 32
MRCI-F12
22 | 32
Mulliken analysis
47.3
MULTI
28 | 28.1
multireference PT
30.1
NACM
28.9.3 | 38.1.8
NACME
28.9.3 | 53
NATORB
18.4 | 19.13 | 28.5.6 | 32.18
Natural Bond Orbital analysis
47.4
NBO
23 | 47.4.1
NELEC
4.9
NEVPT2
30.1
NLDFT
17.8
NOCASPROJ
29.9.3
NOCHECK
19.1 | 20
NOENEST
16.11.4
NOEXC
32.2.13
NOEXTRA
28.6.7
NOGPRINT
6.12
NOGRIDSAVE
17.3.5
NOGRIDSYM
17.3.6
Non-adiabatic coupling
28.9.3 | 53 | 54
NONLINEAR
28.8.6
nonlocal DFT
17.8
NONUCLEAR
47.2.5
NOORDER
23.7.1
NOPAIR
32.2.13
NOSINGLE
32.2.13
NOSYMPROJ
29.10.6
NUMERICAL
38.2 | 39.2.10
Numerical gradients
38.2
NUMHES
39.2.7
OCC
4.10 | 16.4.1 | 23.6.1 | 28.2.1 | 32.2.1 | 35.2
ODCD
19.6
OEP
17.6
OFFDIAG
23.6.4
OFFSET
69.5
OPEN
16.4.3
OPTG
39
OPTIM
29.9.5
OPTION
32.19 | 33.9 | 39.2.16
OQVCCD
19.5
OQVCCD(T)
19.5
ORB
29.7.1
ORBIT
35.1
ORBITAL
4.11 | 16.5 | 23.1 | 23.7.3 | 28.5.4 | 32.2.4 | 38.1.3 | 47.1.3 | 69.1
orbital localization
23
orbital manipulation
69
orbital spaces
4.10
orbitals
4.11
closed
CI
32.2.3
MCSCF
28.2.3
closed shell
4.10
core
4.10
CI
32.2.2
FCI
35.3
frozen
4.10
MCSCF
28.2.2 | 28.2.4
internal
4.10
CI
32.2.1
occupied
4.10
CI
32.2.1
FCI
35.2
MCSCF
28.2.1
ORBPERM
29.8
ORBPRINT
16.11.5 | 28.8.1
ORBREL
29.10.5
ORTH
16.11.7 | 29.10.10 | 69.7
ORTHCON
29.10.10
PAIR
32.2.12
PAIRS
29.10.10 | 32.2.12
Parallel
2.2
PARAM
32.20
PBC
63
Periodic boundary conditions
63
PESTRANS
42.3
Plotting
10.3.1
PLUGIN
4.12
Plugins
4.12
Polarizabilities
18.5
POLARIZABILITY
16.10
POLY
42.1
Polynomial representations
42.1
POP
47.3.1
population analysis
47.3 | 47.4
POTENTIAL
17.2.6
Potential energy surfaces
41
PRINT
23.10 | 28.8.1 | 29.12 | 32.22 | 35.8 | 39.2.18 | 47.1.5 | 69.12 | 70.18
PROC
6.8
Procedures
6.8
program structure
4
PROJECT
32.5 | 69.6
properties
47
CI
32.15
MCSCF
28.7
PROPERTY
47.1.1
pseudopotential
12
PSPACE
28.4.4 | 32.11
PUNCH
7.5
PUT
10.3
QCI
19.2 | 32
QM/MM
61.8.1
QUAD
47.5.2
QUAD+
47.5.2
quadrupole field
47.5.2
QVCCD
19.5
RADIAL
17.3.2
RADIUS
47.2.7
random-phase approximation
17.10
RANGEHYBRID
17.2.5
Rates
61
RCCSD
21
RDCSD
21
RDCSD-F12
22
reaction path
39.2.1 | 39.2.16
READ
29.7.3
READPUN
4.2
READVAR
8.11
records
4.3
REF
32.2.6
References
References
REFSTATE
32.2.11
REL
47.6
Relativistic corrections
47.6
RELAX
20.1
RESTART
4.4 | 6.3
RESTRICT
28.4.1 | 32.2.8
RHF
16
RHF-SCF
16
RI-MP2
18.7
Ring polymers
61
RKS
17
RKS-SCF
17
RMP2-F12
22
ROOT
39.2.11
ROTATE
16.7 | 28.5.3 | 69.9
ROTATEA
16.7
RPA
17.10
RS2
33 | 33
RS2C
33
RS3
33 | 33
Running MOLPRO
2
SADDLE
29.9.4
SAMC
38.1.7
SAPT
57
SAVE
16.5 | 19.8 | 23.2 | 28.5.5 | 28.5.5 | 29.6 | 32.13 | 69.11
SCALE
38.1.2
SCF
16
SCHMIDT
69.8
SCORR
29.11.1
SCS-MP2
18.8
SELECT
28.4.2 | 32.2.7
SERVICE
29.14
SET
8.1
SHIFT
16.11.1 | 32.8
SHOW
8.9.1
sorted integrals
14.1
SPECIAL
29.14
Special Variables
8.8
SPIN
4.9
SPINBASIS
29.4.2
START
16.6.1 | 19.9 | 28.5.1 | 29.5 | 29.14 | 32.14
STATE
28.3.2 | 32.2.10 | 35.6
STATUS
6.10
STEP
28.8.6 | 39.2.12
String variables
8.3
STRONG
29.10.10
STRUC
29.7.2
Summary of keywords
4.13
SURF
41
SYM
16.8
SYMELM
29.10.1
symmetry
10.2
WF card
4.9
additional
MCSCF
28.6.7
SCF
16.8
Integral program
4.8
SYMPROJ
29.10.6
System variables
8.4
TABLE
9.1
Tables
9.1
TDDFT
17.9
TDHF
68
TDKS
68
TEST
28.8.4
The VCI Program
44.1
The vibrational MP2 program
44.2
The vibrational multi-reference CI program
44.3
The VIBSTATE Program
43.3
The VMCSCF Program
43.2
The VSCF Program
43.1
THERMO
40.8
THR
35.7
THRESH
19 | 23.8 | 28.8.6 | 32.21
time-dependent density-functional theory
17.9
TRAN
28.7.1
TRAN2
28.7.2
TRANH
32.6
TRANS
20.1 | 29.10.4 | 32.16
Transformation of the coordinate system
42.3
TRNINT
28.8.8
TRUST
39.2.13
Tunnelling splittings
61
TWOSTEP
28.6.1
UCCSD
21
UCCSD-F12
22
UDCSD
21
UDCSD-F12
22
UHF
16
UHF-SCF
16
UKS
17
UKS-SCF
17
UNCOMPRESS
14.1
UPDATE
39.2.9
VARIABLE
39.2.17 | 40.7
variables
8
Indexed
8.6
Introduction
3.9
Setting
8.1
Special
8.8
String
8.3
System
8.4
VB
28.10 | 29
VBDUMP
28.8.7 | 29.2.1
VBWEIGHTS
29.11.2
VCI
44.1
Vector operations
8.7
VGRID
42.2
Vibration correlation programs
44
vibrational frequencies
40
Vibrational SCF programs
43
VIBSTATE
43.3
VMCSCF
43.2
VMP2
44.2
VMRCI
44.3
VORONOI
17.3.4
VPT2
45
VSCF
43.1
wavefunction definition
4.9
WEIGHT
28.3.3
WF
4.9 | 16.4 | 28.3.1 | 32.2.5 | 35.4
WMK
28.6.4
WRITE
29.14
XYZ
10.1.2 | 10.3
Z-matrix
10.1.1
ZMAT
10.1.1


molpro@molpro.net 2019-05-25