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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
18.7.3 | 21.8.2
ACPF
22.4.2
ACTIVE
36.2.2
ADD
29.2.6 | 35.1.1 | 36.2.19 | 38.3
ALTERN
33.9.6
ANGULAR
19.4.3
AOINT
13.1
AQCC
22.4.2
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
25.3
BLOCK
19.2.5
BMAT
36.2.1
BRUECKNER
25.3.1
CANONICAL
21.5.6
CANORB
21.5.6
CASPROJ
33.9.3
CASSCF
21 | 33
CASVB
33
CCSD
22 | 25.1 | 25.1
CCSD(T)
25.1
CEPA
22.4.1
CHARGE
6.14
CI
22 | 22
CI-PRO
22
CISD
22 | 25.4
CIWEIGHTS
33.11.3
CLEAR
10.9
CLEARALL
10.9
CLOSED
6.15 | 18.1.2 | 21.2.3 | 22.2.3
COEFFS
33.10.3
COMPRESS
13.1
CON
21.4.3 | 22.3.3 | 33.4.1
CONFIG
21.6.1
CONICAL
36.2.21
COORD
36.2.1
coordinates
36.2.1
B-matrix
36.2.1
cartesian
36.2.1
natural internal
36.2.1
Z-Matrix
36.2.1
COPT
21.8.5
CORE
6.15 | 20.6.2 | 21.2.2 | 22.2.2 | 28.3
Cowan-Griffin
29.5
CPF
22.4.2
CPMCSCF
21.9.1
CPP
16
CRD
13.4
CRIT
33.9.1
CUBE
29.6
CUT
36.2.12
Darwin
29.5
DATA
6.9 | 9.4
DDR
31
Default procedures
6.18
DELETE
9.2 | 29.2.6
DELOCAL
20.4
DELSTRUC
33.10.9
DEMC
35.1.7
DENSITY
6.16 | 19.2.1 | 20.7.4 | 29.1.2 | 29.2.2 | 29.3.2
Density functionals
B86
19.1.1
B86MGC
19.1.2
B86R
19.1.3
B88
19.1.5
B88C
19.1.4
B88X
19.1.5
B95
19.1.6
B97
19.1.7
B97R
19.1.8
BR
19.1.9
BRUEG
19.1.10
BW
19.1.11
CS
19.1.12
CS1
19.1.12
CS2
19.1.12
G96
19.1.13
HCTH120
19.1.15
HCTH147
19.1.16
HCTH93
19.1.14
LDA
19.1.41
LSDAC
19.1.29
LSDC
19.1.29
LTA
19.1.17
LYP
19.1.18
MK00
19.1.19
MK00B
19.1.20
P86
19.1.21
PBE
19.1.22
PBE0
19.1.23
PBEX
19.1.24
PW86
19.1.25
PW91
19.1.26
PW91C
19.1.27
PW91X
19.1.28
PW92C
19.1.29
S
19.1.30
TH1
19.1.31
TH2
19.1.32
TH3
19.1.33
TH4
19.1.34
THGFC
19.1.36
THGFCFO
19.1.37
THGFCO
19.1.38
THGFL
19.1.35
VS99
19.1.39
VSXC
19.1.39
VWN
19.1.40
Density matrices
6.16
DF-LMP2
27.4
DF-MP2
24.2
DFT
19
Difference gradients
21.9.2
Diabatization
32
DIIS
21.8.5 | 25.5
DIP
29.4.1
DIP+
29.4.1
dipole field
29.4.1
DIRECT
12 | 18.7.7
distributed multipole analysis
29.2
DM
21.6.5 | 22.4.15 | 24.1 | 25.7
DMA
29.2.1
DO
8.6
DO loops
8.6
DONT
21.6.3
DUMMY
13.8
Dummy-centres (Q,X)
13.3.1
DUMP
19.2.6 | 28.6
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
25.9
EOMPAR
25.9.1
EOMPRINT
25.9.2
ERASE
9.3
Examples
7
EXCHANGE
19.2.3
EXPEC
8.13 | 18.6 | 21.7.1 | 22.4.13
EXPEC2
21.7.2
Expectation values
8.13
Expressions
6.4
EXTRA
38.4
FACTOR
19.2.3
FCI
28
FIELD
29.4.3
FIELD+
29.4.3
FILE
9.1
Files
6.6
FIXORB
33.10.7
FIXSTRUC
33.10.8
FOCK
20.7.3 | 22.4.10
FORCE
35.1
FREEZE
21.2.4
FREQUENCIES
37 | 37
energy variables
37.1
FULL
33.10.10
Full CI
28
G1
23.4
Gaussian
13.4
GDIRECT
12
GENERAL
29.2.3
GEOMETRY
13.3 | 13.3
Geometry files
13.5
Molpro-92 style
13.3.3
Writing CRD files
13.4
Writing Gaussian input
13.4
Writing MOLDEN input
13.4
Writing XMol files
13.4
XYZ input
13.3.2
Z-matrix
13.3.1
geometry optimization
36
automatic
36.2
conical intersection
36.2.21
convergence criteria
36.2
counterpoise correction
36.2.19
DIIS method
36.2 | 36.2.4
energy variables
36.2.18
quadratic steepest descent method
36.2 | 36.2.4 | 36.2.17
rational function method
36.2 | 36.2.4
saddle point
36.2.4 | 36.2.6 | 36.2.15 | 36.2.16
transition state
36.2.4 | 36.2.6 | 36.2.15 | 36.2.16
GEXPEC
8.13
GOPENMOL
29.7
GOTO
8.7.2
GPARAM
9.6
GPRINT
8.12
gradients
34.6.2
GRADTYP
35.1
GRID
19.4
GROUP
20.6.3 | 33.10.10
GTHRESH
8.11
GUESS
33.7
Help
6.19
HESSIAN
36.2.5 | 36.2.5
model
36.2.5 | 36.2.5
numerical
36.2.15
restart
36.2.16
HF
18
HF-SCF
18
Hints
5
HSTART
36.2.16
IF
8.7.1
IF blocks
8.7.1
INACTIVE
36.2.3
INCLUDE
6.2 | 8.4
Indexed Variables
10.5
INDIVIDUAL
29.3.3
INIT
38.10
input format
6.2
input structure
6.3
Integral-direct
12
integrals
13
INTOPT
21.8.5
Intrinsic functions
6.5
intrinsic reaction coordinate
36.2.4 | 36.2.17
Introductory examples
7
IPOL
18.7.5
IPRINT
21.8.1
IRC
36.2.4 | 36.2.17
IRREPS
33.10.2
Isotope mass
13.7
ITERATIONS
21.6.2
Keywords
6.17
KS
19
KS-SCF
19
LABEL
8.7.3
LATTICE
13.6
LDA
19.1.41
libmol
14.2 | 15.1
library
15.1
LIMIT
29.2.4
LINEAR
29.2.3
LINESEARCH
36.2.13
LOCAL
21.5.7
Local correlation
27
LOCALI
20
Localization space
20.6
LOCAO
20.5
LOCORB
21.5.7
loops
6.12
LQUANT
21.4.5
Macros in string variables
10.4
MASS
13.7
Mass-velocity
29.5
Matrix operations
39
MATROP
39
MAXDAV
22.4.8
MAXITER
18.7.2 | 21.8.3 | 22.4.7 | 33.9.2
MCSCF
21 | 21.1 | 35.1.4
MEMORY
8.5
Memory allocation
6.10
MERGE
38
METHOD
36.2.4
MOLDEN
13.4.1
molpro
6.1
Molpro help
6.19
Molpro2000
B..3
Molpro2002
B..1
Molpro2002.6
B.
Molpro98
B..3
molpro_basis
14.2
MOVE
38.2
MP2
24
MP3
24
MP4
24
MPP
6.1.2
MPP systems
6.1.2
Mulliken analysis
29.3
MULTI
21 | 21.1
NACM
21.9.3 | 35.1.6
NACME
21.9.3 | 31
NATORB
21.5.5 | 22.4.16 | 25.8
NELEC
6.14
NOCASPROJ
33.9.3
NOEXC
22.3.7
NOEXTRA
21.6.4
NOGPRINT
8.12
Non-adiabatic coupling
21.9.3 | 31 | 32
NONLINEAR
21.8.5
NONUCLEAR
29.2.5
NOORDER
20.7.1
NOPAIR
22.3.7
NOSAVE
19.4.5
NOSINGLE
22.3.7
NOSYM
19.4.6
NOSYMPROJ
33.10.6
NUMERICAL
35.2 | 36.2.14
Numerical gradients
35.2
NUMHES
36.2.15
OCC
6.15 | 18.1.1 | 20.6.1 | 21.2.1 | 22.2.1 | 28.2
OFFDIAG
20.6.4
OFFSET
38.5
OPEN
18.1.3
OPT
36.1
OPTG
36.2 | 36.2
OPTIM
33.9.5
OPTION
22.4.17 | 23.7 | 36.2.17
ORB
33.7.1
ORBIT
28.1
ORBITAL
6.16 | 18.2 | 20.1 | 20.7.2 | 21.5.3 | 22.2.4 | 29.1.3 | 35.1.3 | 38.1
orbital localization
20
orbital manipulation
38
orbital spaces
6.15
orbitals
6.16
closed
CI
22.2.3
MCSCF
21.2.3
closed shell
6.15
core
6.15
CI
22.2.2
FCI
28.3
MCSCF
21.2.2
frozen
6.15
MCSCF
21.2.4
internal
6.15
CI
22.2.1
occupied
6.15
CI
22.2.1
FCI
28.2
MCSCF
21.2.1
ORBPERM
33.8
ORBPRINT
18.7.4 | 21.8.1
ORBREL
33.10.5
ORTH
18.7.6 | 33.10.10 | 38.7
ORTHCON
33.10.10
PAIR
22.3.6
PAIRS
22.3.6 | 33.10.10
Parallel
6.1.2
PARAM
22.4.18
Plotting
13.4.1
POP
29.3.1
population analysis
29.3
POTENTIAL
19.2.4
PRINT
19.4.7 | 20.9 | 21.8.1 | 22.6 | 28.5 | 29.1.5 | 33.12 | 36.2.20 | 38.12 | 39.17
PROC
8.8
Procedures
6.18 | 8.8
program structure
6
PROJECT
22.4.3 | 38.6
properties
29
CI
22.4.13
MCSCF
21.7
PROPERTY
29.1.1
pseudopotential
15
PSPACE
21.4.4 | 22.4.9
PUNCH
9.5
PUT
13.4
QCI
22 | 25.2
QUAD
29.4.2
QUAD+
29.4.2
quadrupole field
29.4.2
RADIAL
19.4.2
RADIUS
29.2.7
reaction path
36.2.4 | 36.2.17
READ
33.7.3
READPUN
6.6
records
6.7
REF
22.3
References
4
REFSTATE
22.3.5
REL
29.5
Relativistic corrections
29.5
RESTART
6.8 | 8.3
RESTRICT
21.4.1 | 22.3.2
RHF
18
RHF-SCF
18
RI-LMP2
27.4
RI-MP2
24.2
RKS
19
RKS-SCF
19
ROOT
36.2.6
ROTATE
18.4 | 21.5.2 | 38.9
RS2
23 | 23
RS2C
23
RS3
23 | 23
Running MOLPRO
6.1
SADDLE
33.9.4
SAMC
35.1.5
SAVE
18.2 | 19.4.5 | 20.2 | 21.5.4 | 21.5.4 | 22.4.11 | 33.6 | 36.2.7 | 38.11
SCALE
35.1.2
SCF
18
SCHMIDT
38.8
SCORR
33.11.1
SELECT
21.4.2 | 22.3.1
SERVICE
33.13
SET
10.1
SHIFT
18.7.1 | 22.4.6
SHOW
10.8.1
sorted integrals
13.1
SPECIAL
33.13
Special Variables
10.7
SPIN
6.14
SPINBASIS
33.4.2
START
18.3.1 | 21.5.1 | 22.4.12 | 33.5 | 33.13 | 36.2.8
STATE
21.3.2 | 22.3.4
STATUS
8.10
STEP
21.8.5 | 36.2.9
String variables
10.2
STRONG
33.10.10
STRUC
33.7.2
Summary of keywords
6.17
SYM
18.5 | 19.4.6
SYMELM
33.10.1
symmetry
13.2
WF card
6.14
additional
MCSCF
21.6.4
SCF
18.5
Integral program
6.13
SYMPROJ
33.10.6
System variables
10.3
TABLE
11.1
Tables
11.1
TEST
21.8.4
THERMO
37.2
THR
19.2.2 | 19.4.1
THRESH
20.8 | 21.8.5 | 22.5 | 25
TRAN
21.7.1
TRAN2
21.7.2
TRANH
22.4.4
TRANS
22.4.14 | 33.10.4
TRNINT
21.8.7
TRUST
36.2.11
UHF
18
UHF-SCF
18
UKS
19
UKS-SCF
19
UNCOMPRESS
13.1
UPDATE
36.2.10
VARIABLE
36.2.18 | 37.1
variables
10
Indexed
10.5
Introduction
6.11
Setting
10.1
Special
10.7
String
10.2
System
10.3
VB
21.10 | 33
VBDUMP
21.8.6 | 33.2.1
VBWEIGHTS
33.11.2
Vector operations
10.6
vibrational frequencies
37
VORONOI
19.4.4
wavefunction definition
6.14
WEIGHT
21.3.3
WF
6.14 | 18.1 | 21.3.1 | 22.2.5 | 28.4
WRITE
33.13
XYZ
13.3.2 | 13.4
Z-matrix
13.3.1
ZMAT
13.3.1

molpro@molpro.net
Feb 26, 2003