Up: manual Previous: B..2 Facilities that were


Index

! (comments in input)
6.2
***
8.1
, (comma)
6.2
--
6.2 | 8.2
; (end of input record)
6.2
ACCURACY
16.7.3 | 19.8.2
ACPF
20.4.2
ACTIVE
33.2.4
ADD
27.2.6 | 33.1.1 | 33.2.22 | 34.3
ALTERN
31.9.6
ANGULAR
17.4.3
AQCC
20.4.2
arrays
6.11
Atomic mass
12.6
BASIS
13.3
cartesian
13.1
spherical harmonic
13.1
basis set
13
contraction
13.5
even tempered
13.4
primitive
13.4
BCCD
23.3
BLOCK
17.2.5
BMAT
33.2.2 | 33.2.16
BRUECKNER
23.1.1
CANONICAL
19.5.6
CANORB
19.5.6
CASPROJ
31.9.3
CASSCF
19 | 31
CASVB
31
CCSD
20 | 23.1 | 23.1
CCSD(T)
23.1
CEPA
20.4.1
CI
20 | 20
CI-PRO
20
CISD
20 | 23.4
CIWEIGHTS
31.11.3
CLEAR
10.8
CLEARALL
10.8
CLOSED
6.15 | 16.1.2 | 19.2.3 | 20.2.3
COEFFS
31.10.3
CON
19.4.3 | 20.3.3 | 31.4.1
CONFIG
19.6.1
CONICAL
33.2.10
COORD
33.2.16
coordinates
33.2.16
cartesian
33.2.2 | 33.2.16
natural internal
33.2.2 | 33.2.16
Z-Matrix
33.2.2
COPT
19.8.5
CORE
6.15 | 18.5.2 | 19.2.2 | 20.2.2 | 26.3
Cowan-Griffin
27.5
CPF
20.4.2
CPMCSCF
19.9.1
CPP
15
CRIT
31.9.1
CUBE
27.6
CUT
33.2.14
Darwin
27.5
DATA
6.9 | 9.4
DDR
29
Default procedures
6.18
DELETE
9.2 | 27.2.6
DELOCAL
18.4
DELSTRUC
31.10.9
DEMC
33.1.7
DENSITY
6.16 | 17.2.1 | 18.6.4 | 27.1.2 | 27.2.2 | 27.3.2
Density functionals
B
17.1.2
CS
17.1.6
CS1
17.1.6
CS2
17.1.6
LDA
17.1.7
LYP
17.1.4
P86
17.1.5
S
17.1.1
VWN
17.1.3
Density matrices
6.16
DFT
17
Difference gradients
19.9.2
Diabatization
30
DIIS
19.8.5 | 23.1.2
DIP
27.4.1
DIP+
27.4.1
dipole field
27.4.1
DIRECT
11 | 16.7.7
distributed multipole analysis
27.2
DM
19.6.5 | 20.4.15
DMA
27.2.1
DO
8.6
DO loops
8.6
DONT
19.6.3
DUMMY
12.7
Dummy-centers (Q,X)
12.2.1
DUMP
26.6
ECP
14
library
14.1
effective core potential
14
ELSEIF
8.7.1
ENDDO
8.6
ENDIF
8.7.1
ENDZ
12.2.1
EOM
23.6
EOMPAR
23.6.1
EOMPRINT
23.6.2
ERASE
9.3
Examples
7
EXCHANGE
17.2.3
EXPEC
8.13 | 16.6 | 19.7.1 | 20.4.13
EXPEC2
19.7.2
Expectation values
8.13
EXPORT
9.5
Expressions
6.4
EXTRA
34.4
FACTOR
17.2.3
FCI
26
FILE
9.1
Files
6.6
FIXORB
31.10.7
FIXSTRUC
31.10.8
FOCK
18.6.3 | 20.4.10
FORCE
33.1
FREEZE
19.2.4
FREQUENCIES
33.4
FULL
31.10.10
Full CI
26
G1
21.3
Gaussian
12.3
GDIRECT
11
GENERAL
27.2.3
GEOMETRY
12.2 | 12.2
Geometry files
12.4
Molpro-92 style
12.2.3
Writing Gaussian input
12.3
Writing MOLDEN input
12.3
Writing XMol input
12.3
XYZ input
12.2.2
Z-matrix
12.2.1
geometry optimization
33.2
automatic
33.2.2
conical intersection
33.2.10
convergence criteria
33.2.2
counterpoise correction
33.2.22
DIIS method
33.2.2 | 33.2.3
energy variables
33.2.21
quadratic steepest descent method
33.2.2 | 33.2.3 | 33.2.20
rational function method
33.2.2 | 33.2.3
saddle point
33.2.3 | 33.2.9 | 33.2.18 | 33.2.19
transition state
33.2.3 | 33.2.9 | 33.2.18 | 33.2.19
GEXPEC
8.13
GOTO
8.7.2
GPARAM
9.7
GPRINT
8.12
gradients
32.6.2
GRADTYP
33.1
GRID
17.4
GROUP
18.5.3 | 31.10.10
GTHRES
8.11
GUESS
31.7
HESSIAN
33.2.8 | 33.2.8
model
33.2.2 | 33.2.2 | 33.2.8
numerical
33.2.18
restart
33.2.19
HF
16
HF-SCF
16
Hints
5
HSTART
33.2.19
IF
8.7.1
IF blocks
8.7.1
IMPORT
9.5
INACTIVE
33.2.5
INCLUDE
6.2 | 8.4
Indexed Variables
10.4
INDIVIDUAL
27.3.3
INIT
34.10
input format
6.2
input structure
6.3
Integral-direct
11
integrals
12
INTOPT
19.8.5
Intrinsic functions
6.5
intrinsic reaction coordinate
33.2.3 | 33.2.20
Introductory examples
7
IPOL
16.7.5
IPRINT
19.8.1
IRC
33.2.3 | 33.2.20
IRREPS
31.10.2
Isotope mass
12.6
ITERATIONS
19.6.2
Keywords
6.17
KS
17
KS-SCF
17
LABEL
8.7.3
LATTICE
12.5
LDA
17.1.7
libmol
13.2 | 14.1
library
14.1
LIMIT
27.2.4
LINEAR
27.2.3
LINESEARCH
33.2.15
LOCAL
19.5.7
Local correlation
25
LOCALI
18
Localization space
18.5
LOCORB
19.5.7
loops
6.12
LQUANT
19.4.5
Macros in string variables
10.3
MASS
12.6
Mass-velocity
27.5
Matrix operations
35
MATROP
35
MAXDAV
20.4.8
MAXITER
16.7.2 | 19.8.3 | 20.4.7 | 31.9.2
MCSCF
19 | 19.1 | 33.1.4
MEMORY
8.5
Memory allocation
6.10
MERGE
34
METHOD
33.2.3
MOLDEN
12.3.1
molpro
6.1
Molpro2000
B.
Molpro98
B..1
molpro_basis
13.2
MOVE
34.2
MP2
22
MP3
22
MP4
22
MPP
6.1.2
MPP systems
6.1.2.2
Mulliken analysis
27.3
MULTI
19 | 19.1
NACM
19.9.3 | 33.1.6
NACME
19.9.3 | 29
NATORB
19.5.5 | 20.4.16
NOCASPROJ
31.9.3
NOEXC
20.3.7
NOEXTRA
19.6.4
NOGPRINT
8.12
Non-adiabatic coupling
19.9.3 | 29 | 30
NONLINEAR
19.8.5
NONUCLEAR
27.2.5
NOORDER
18.6.1
NOPAIR
20.3.7
NOSAVE
17.4.5
NOSINGLE
20.3.7
NOSYM
17.4.6
NOSYMPROJ
31.10.6
NUMERICAL
33.2.17
NUMHES
33.2.18
OCC
6.15 | 16.1.1 | 18.5.1 | 19.2.1 | 20.2.1 | 26.2
OFFDIAG
18.5.4
OFFSET
34.5
OPEN
16.1.3
OPT
33.2.1
OPTG
33.2.2 | 33.2.2
OPTIM
31.9.5
OPTION
20.4.17 | 21.6 | 33.2.20
ORB
31.7.1
ORBIT
26.1
ORBITAL
6.16 | 16.2 | 18.1 | 18.6.2 | 19.5.3 | 20.2.4 | 27.1.3 | 33.1.3 | 34.1
orbital localization
18
orbital manipulation
34
orbital spaces
6.15
orbitals
6.16
closed
CI
20.2.3
MCSCF
19.2.3
closed shell
6.15
core
6.15
CI
20.2.2
FCI
26.3
MCSCF
19.2.2
frozen
6.15
MCSCF
19.2.4
internal
6.15
CI
20.2.1
occupied
6.15
CI
20.2.1
FCI
26.2
MCSCF
19.2.1
ORBPERM
31.8
ORBPRINT
16.7.4 | 19.8.1
ORBREL
31.10.5
ORTH
16.7.6 | 31.10.10 | 34.7
ORTHCON
31.10.10
PAIR
20.3.6
PAIRS
20.3.6 | 31.10.10
Parallel
6.1.2
PARAM
20.4.18
Plotting
12.3.1
POP
27.3.1
population analysis
27.3
POTENTIAL
17.2.4
PRINT
17.4.7 | 18.8 | 19.8.1 | 20.6 | 26.5 | 27.1.5 | 31.12 | 33.2.23 | 34.12 | 35.17
PROC
8.8
Procedures
6.18 | 8.8
program structure
6
PROJECT
20.4.3 | 34.6
properties
27
CI
20.4.13
MCSCF
19.7
PROPERTY
27.1.1
pseudopotential
14
PSPACE
19.4.4 | 20.4.9
PUNCH
9.6
PUT
12.3
QCI
20 | 23.2
QUAD
27.4.2
QUAD+
27.4.2
quadrupole field
27.4.2
RADIAL
17.4.2
RADIUS
27.2.7
reaction path
33.2.3 | 33.2.20
READ
31.7.3
READPUN
6.6
records
6.7
REF
20.3
References
4
REFSTATE
20.3.5
REL
27.5
Relativistic corrections
27.5
RESTART
6.8 | 8.3
RESTRICT
19.4.1 | 20.3.2
RHF
16
RHF-SCF
16
RKS
17
RKS-SCF
17
ROOT
33.2.9
ROTATE
16.4 | 19.5.2 | 34.9
RS2
21 | 21
RS2C
21
RS3
21 | 21
Running MOLPRO
6.1
SADDLE
31.9.4
SAMC
33.1.5
SAVE
16.2 | 17.4.5 | 18.2 | 19.5.4 | 19.5.4 | 20.4.11 | 31.6 | 33.2.6 | 34.11
SCALE
33.1.2
SCF
16
SCHMIDT
34.8
SCORR
31.11.1
SELECT
19.4.2 | 20.3.1
SERVICE
31.13
SET
10.1
SHIFT
16.7.1 | 20.4.6
SHOW
10.7.1
SMP systems
6.1.2.1
SPECIAL
31.13
Special Variables
10.6
SPINBASIS
31.4.2
START
16.3.1 | 19.5.1 | 20.4.12 | 31.5 | 31.13 | 33.2.7
STATE
19.3.2 | 20.3.4
STATUS
8.10
STEP
19.8.5 | 33.2.11
String variables
10.2
STRONG
31.10.10
STRUC
31.7.2
Summary of keywords
6.17
SYM
16.5 | 17.4.6
SYMELM
31.10.1
symmetry
12.1
additional
MCSCF
19.6.4
SCF
16.5
Integral program
6.13
SYMPROJ
31.10.6
T3E
6.1.2.2
TABLE
10.7.2
Tables
10.7.2
TEST
19.8.4
THERMO
33.4
THR
17.2.2 | 17.4.1
THRESH
18.7 | 19.8.5 | 20.5
TRAN
19.7.1
TRAN2
19.7.2
TRANH
20.4.4
TRANS
20.4.14 | 31.10.4
TRNINT
19.8.7
TRUST
33.2.13
UHF
16
UHF-SCF
16
UKS
17
UKS-SCF
17
UPDATE
33.2.12
VARIABLE
33.2.21
variables
10
introduced
6.11
VB
19.10 | 31
VBDUMP
19.8.6 | 31.2.1
VBWEIGHTS
31.11.2
Vector operations
10.5
vibrational frequencies
33.4
VORONOI
17.4.4
WEIGHT
19.3.3
WF
6.14 | 16.1 | 19.3.1 | 20.2.5 | 26.4
WRITE
31.13
XYZ
12.2.2 | 12.3
Z-matrix
12.2.1
ZMAT
12.2.1

P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000