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Index

! (comments in input)
6.2
***
8.1
, (comma)
6.2
--
6.2 | 8.2
; (end of input record)
6.2
ACCURACY
17.7.3 | 20.8.2
ACPF
21.4.2
ACTIVE
34.2.4
ADD
28.2.6 | 34.1.1 | 34.2.22 | 35.3
ALTERN
32.9.6
ANGULAR
18.4.3
AOINT
13.1
AQCC
21.4.2
arrays
6.11
Atomic mass
13.7
BASIS
14.3 | 14.4
cartesian
14.1
spherical harmonic
14.1
basis set
14
contraction
14.6
even tempered
14.5
primitive
14.5
BCCD
24.3
BLOCK
18.2.5
BMAT
34.2.2 | 34.2.16
BRUECKNER
24.3.1
CANONICAL
20.5.6
CANORB
20.5.6
CASPROJ
32.9.3
CASSCF
20 | 32
CASVB
32
CCSD
21 | 24.1 | 24.1
CCSD(T)
24.1
CEPA
21.4.1
CF-MP2
23.2
CI
21 | 21
CI-PRO
21
CISD
21 | 24.4
CIWEIGHTS
32.11.3
CLEAR
10.8
CLEARALL
10.8
CLOSED
6.15 | 17.1.2 | 20.2.3 | 21.2.3
COEFFS
32.10.3
COMPRESS
13.1
CON
20.4.3 | 21.3.3 | 32.4.1
CONFIG
20.6.1
CONICAL
34.2.10
COORD
34.2.16
coordinates
34.2.16
cartesian
34.2.2 | 34.2.16
natural internal
34.2.2 | 34.2.16
Z-Matrix
34.2.2
COPT
20.8.5
CORE
6.15 | 19.6.2 | 20.2.2 | 21.2.2 | 27.3
Cowan-Griffin
28.5
CPF
21.4.2
CPMCSCF
20.9.1
CPP
16
CRIT
32.9.1
CUBE
28.6
CUT
34.2.14
Darwin
28.5
DATA
6.9 | 9.4
DDR
30
Default procedures
6.18
DELETE
9.2 | 28.2.6
DELOCAL
19.4
DELSTRUC
32.10.9
DEMC
34.1.7
DENSITY
6.16 | 18.2.1 | 19.7.4 | 28.1.2 | 28.2.2 | 28.3.2
Density functionals
B86
18.1.1
B86MGC
18.1.2
B86R
18.1.3
B88
18.1.5
B88C
18.1.4
B88X
18.1.5
B95
18.1.6
B97
18.1.7
B97R
18.1.8
BR
18.1.9
BRUEG
18.1.10
BW
18.1.11
CS
18.1.12
CS1
18.1.12
CS2
18.1.12
G96
18.1.13
HCTH120
18.1.15
HCTH147
18.1.16
HCTH93
18.1.14
LDA
18.1.41
LSDAC
18.1.29
LSDC
18.1.29
LTA
18.1.17
LYP
18.1.18
MK00
18.1.19
MK00B
18.1.20
P86
18.1.21
PBE
18.1.22
PBE0
18.1.23
PBEX
18.1.24
PW86
18.1.25
PW91
18.1.26
PW91C
18.1.27
PW91X
18.1.28
PW92C
18.1.29
S
18.1.30
TH1
18.1.31
TH2
18.1.32
TH3
18.1.33
TH4
18.1.34
THGFC
18.1.36
THGFCFO
18.1.37
THGFCO
18.1.38
THGFL
18.1.35
VS99
18.1.39
VSXC
18.1.39
VWN
18.1.40
Density matrices
6.16
DFT
18
Difference gradients
20.9.2
Diabatization
31
DIIS
20.8.5 | 24.5
DIP
28.4.1
DIP+
28.4.1
dipole field
28.4.1
DIRECT
12 | 17.7.7
distributed multipole analysis
28.2
DM
20.6.5 | 21.4.15 | 24.6.3
DMA
28.2.1
DO
8.6
DO loops
8.6
DONT
20.6.3
DUMMY
13.8
Dummy-centres (Q,X)
13.3.1
DUMP
18.2.6 | 27.6
ECP
15
library
15.1
effective core potential
15
ELSEIF
8.7.1
ENDDO
8.6
ENDIF
8.7.1
ENDZ
13.3.1
EOM
24.7
EOMPAR
24.7.1
EOMPRINT
24.7.2
ERASE
9.3
Examples
7
EXCHANGE
18.2.3
EXPEC
8.13 | 17.6 | 20.7.1 | 21.4.13
EXPEC2
20.7.2
Expectation values
8.13
Expressions
6.4
EXTRA
35.4
FACTOR
18.2.3
FCI
27
FIELD
28.4.3
FIELD+
28.4.3
FILE
9.1
Files
6.6
FIXORB
32.10.7
FIXSTRUC
32.10.8
FOCK
19.7.3 | 21.4.10
FORCE
34.1
FREEZE
20.2.4
FREQUENCIES
34.4
energy variables
34.4.1
FULL
32.10.10
Full CI
27
G1
22.4
Gaussian
13.4
GDIRECT
12
GENERAL
28.2.3
GEOMETRY
13.3 | 13.3
Geometry files
13.5
Molpro-92 style
13.3.3
Writing Gaussian input
13.4
Writing MOLDEN input
13.4
Writing XMol input
13.4
XYZ input
13.3.2
Z-matrix
13.3.1
geometry optimization
34.2
automatic
34.2.2
conical intersection
34.2.10
convergence criteria
34.2.2
counterpoise correction
34.2.22
DIIS method
34.2.2 | 34.2.3
energy variables
34.2.21
quadratic steepest descent method
34.2.2 | 34.2.3 | 34.2.20
rational function method
34.2.2 | 34.2.3
saddle point
34.2.3 | 34.2.9 | 34.2.18 | 34.2.19
transition state
34.2.3 | 34.2.9 | 34.2.18 | 34.2.19
GEXPEC
8.13
GOTO
8.7.2
GPARAM
9.6
GPRINT
8.12
gradients
33.6.2
GRADTYP
34.1
GRID
18.4
GROUP
19.6.3 | 32.10.10
GTHRESH
8.11
GUESS
32.7
HESSIAN
34.2.8 | 34.2.8
model
34.2.2 | 34.2.2 | 34.2.8
numerical
34.2.18
restart
34.2.19
HF
17
HF-SCF
17
Hints
5
HSTART
34.2.19
IF
8.7.1
IF blocks
8.7.1
INACTIVE
34.2.5
INCLUDE
6.2 | 8.4
Indexed Variables
10.4
INDIVIDUAL
28.3.3
INIT
35.10
input format
6.2
input structure
6.3
Integral-direct
12
integrals
13
INTOPT
20.8.5
Intrinsic functions
6.5
intrinsic reaction coordinate
34.2.3 | 34.2.20
Introductory examples
7
IPOL
17.7.5
IPRINT
20.8.1
IRC
34.2.3 | 34.2.20
IRREPS
32.10.2
Isotope mass
13.7
ITERATIONS
20.6.2
Keywords
6.17
KS
18
KS-SCF
18
LABEL
8.7.3
LATTICE
13.6
LDA
18.1.41
libmol
14.2 | 15.1
library
15.1
LIMIT
28.2.4
LINEAR
28.2.3
LINESEARCH
34.2.15
LOCAL
20.5.7
Local correlation
26
LOCALI
19
Localization space
19.6
LOCAO
19.5
LOCORB
20.5.7
loops
6.12
LQUANT
20.4.5
Macros in string variables
10.3
MASS
13.7
Mass-velocity
28.5
Matrix operations
36
MATROP
36
MAXDAV
21.4.8
MAXITER
17.7.2 | 20.8.3 | 21.4.7 | 32.9.2
MCSCF
20 | 20.1 | 34.1.4
MEMORY
8.5
Memory allocation
6.10
MERGE
35
METHOD
34.2.3
MOLDEN
13.4.1
molpro
6.1
Molpro2000
B..2
Molpro2002
B.
Molpro98
B..2
molpro_basis
14.2
MOVE
35.2
MP2
23
MP3
23
MP4
23
MPP
6.1.2
MPP systems
6.1.2
Mulliken analysis
28.3
MULTI
20 | 20.1
NACM
20.9.3 | 34.1.6
NACME
20.9.3 | 30
NATORB
20.5.5 | 21.4.16 | 24.6.4
NOCASPROJ
32.9.3
NOEXC
21.3.7
NOEXTRA
20.6.4
NOGPRINT
8.12
Non-adiabatic coupling
20.9.3 | 30 | 31
NONLINEAR
20.8.5
NONUCLEAR
28.2.5
NOORDER
19.7.1
NOPAIR
21.3.7
NOSAVE
18.4.5
NOSINGLE
21.3.7
NOSYM
18.4.6
NOSYMPROJ
32.10.6
NUMERICAL
34.1.9 | 34.2.17
Numerical gradients
34.1.9
NUMHES
34.2.18
OCC
6.15 | 17.1.1 | 19.6.1 | 20.2.1 | 21.2.1 | 27.2
OFFDIAG
19.6.4
OFFSET
35.5
OPEN
17.1.3
OPT
34.2.1
OPTG
34.2.2 | 34.2.2
OPTIM
32.9.5
OPTION
21.4.17 | 22.7 | 34.2.20
ORB
32.7.1
ORBIT
27.1
ORBITAL
6.16 | 17.2 | 19.1 | 19.7.2 | 20.5.3 | 21.2.4 | 28.1.3 | 34.1.3 | 35.1
orbital localization
19
orbital manipulation
35
orbital spaces
6.15
orbitals
6.16
closed
CI
21.2.3
MCSCF
20.2.3
closed shell
6.15
core
6.15
CI
21.2.2
FCI
27.3
MCSCF
20.2.2
frozen
6.15
MCSCF
20.2.4
internal
6.15
CI
21.2.1
occupied
6.15
CI
21.2.1
FCI
27.2
MCSCF
20.2.1
ORBPERM
32.8
ORBPRINT
17.7.4 | 20.8.1
ORBREL
32.10.5
ORTH
17.7.6 | 32.10.10 | 35.7
ORTHCON
32.10.10
PAIR
21.3.6
PAIRS
21.3.6 | 32.10.10
Parallel
6.1.2
PARAM
21.4.18
Plotting
13.4.1
POP
28.3.1
population analysis
28.3
POTENTIAL
18.2.4
PRINT
18.4.7 | 19.9 | 20.8.1 | 21.6 | 27.5 | 28.1.5 | 32.12 | 34.2.23 | 35.12 | 36.17
PROC
8.8
Procedures
6.18 | 8.8
program structure
6
PROJECT
21.4.3 | 35.6
properties
28
CI
21.4.13
MCSCF
20.7
PROPERTY
28.1.1
pseudopotential
15
PSPACE
20.4.4 | 21.4.9
PUNCH
9.5
PUT
13.4
QCI
21 | 24.2
QUAD
28.4.2
QUAD+
28.4.2
quadrupole field
28.4.2
RADIAL
18.4.2
RADIUS
28.2.7
reaction path
34.2.3 | 34.2.20
READ
32.7.3
READPUN
6.6
records
6.7
REF
21.3
References
4
REFSTATE
21.3.5
REL
28.5
Relativistic corrections
28.5
RESTART
6.8 | 8.3
RESTRICT
20.4.1 | 21.3.2
RHF
17
RHF-SCF
17
RI-MP2
23.2
RKS
18
RKS-SCF
18
ROOT
34.2.9
ROTATE
17.4 | 20.5.2 | 35.9
RS2
22 | 22
RS2C
22
RS3
22 | 22
Running MOLPRO
6.1
SADDLE
32.9.4
SAMC
34.1.5
SAVE
17.2 | 18.4.5 | 19.2 | 20.5.4 | 20.5.4 | 21.4.11 | 32.6 | 34.2.6 | 35.11
SCALE
34.1.2
SCF
17
SCHMIDT
35.8
SCORR
32.11.1
SELECT
20.4.2 | 21.3.1
SERVICE
32.13
SET
10.1
SHIFT
17.7.1 | 21.4.6
SHOW
10.7.1
sorted integrals
13.1
SPECIAL
32.13
Special Variables
10.6
SPINBASIS
32.4.2
START
17.3.1 | 20.5.1 | 21.4.12 | 32.5 | 32.13 | 34.2.7
STATE
20.3.2 | 21.3.4
STATUS
8.10
STEP
20.8.5 | 34.2.11
String variables
10.2
STRONG
32.10.10
STRUC
32.7.2
Summary of keywords
6.17
SYM
17.5 | 18.4.6
SYMELM
32.10.1
symmetry
13.2
additional
MCSCF
20.6.4
SCF
17.5
Integral program
6.13
SYMPROJ
32.10.6
TABLE
11.1
Tables
11.1
TEST
20.8.4
THERMO
34.4
THR
18.2.2 | 18.4.1
THRESH
19.8 | 20.8.5 | 21.5 | 24
TRAN
20.7.1
TRAN2
20.7.2
TRANH
21.4.4
TRANS
21.4.14 | 32.10.4
TRNINT
20.8.7
TRUST
34.2.13
UHF
17
UHF-SCF
17
UKS
18
UKS-SCF
18
UNCOMPRESS
13.1
UPDATE
34.2.12
VARIABLE
34.2.21 | 34.4.1
variables
10
introduced
6.11
VB
20.10 | 32
VBDUMP
20.8.6 | 32.2.1
VBWEIGHTS
32.11.2
Vector operations
10.5
vibrational frequencies
34.4
VORONOI
18.4.4
WEIGHT
20.3.3
WF
6.14 | 17.1 | 20.3.1 | 21.2.5 | 27.4
WRITE
32.13
XYZ
13.3.2 | 13.4
Z-matrix
13.3.1
ZMAT
13.3.1

P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002