Up: manual Previous: C..42 VWN5: Vosko-Wilk-Nusair (1980)


Index

! (comments in input)
3.1
***
6.1
, (comma)
3.1
--
3.1 | 6.2
; (end of input record)
3.1
ACCURACY
17.9.3 | 20.8.2
ACPF
21.3.2
ACTIVE
40.2.4
ADD
33.2.6 | 39.1.1 | 40.4.7 | 48.3
ALTERN
37.9.6
ANGULAR
18.3.3
AOINT
12.1
AQCC
21.3.2
arrays
3.9.1
Atomic mass
12.7
BASIS
13.4 | 13.5
cartesian
13.2
spherical harmonic
13.2
basis set
13
contraction
13.7
even tempered
13.6
primitive
13.6
BCCD
24.3
BMAT
40.2.2
BRUECKNER
24.3.1
CANONICAL
20.5.6
CANORB
20.5.6
CASPROJ
37.9.3
CASSCF
20 | 37
CASVB
37
CCSD
21 | 24.1 | 24.1
CCSD(T)
24.1
CCSD-F12
30
CEPA
21.3.1
CHARGE
4.9
CHECK
24.1 | 25
CI
21 | 21
CI-PRO
21
CIS
25.5 | 25.5
CISD
21 | 24.4
CIWEIGHTS
37.11.3
CLEAR
8.10
CLEARALL
8.10
CLOSED
4.10 | 17.2.2 | 20.2.3 | 21.2.3
COEFFS
37.10.3
COMPRESS
12.1
CON
20.4.3 | 21.2.9 | 37.4.1
CONFIG
20.6.1
CONICAL
40.2.19
COORD
40.2.2
coordinates
40.2.2
B-matrix
40.2.2
cartesian
40.2.2
natural internal
40.2.2
Z-Matrix
40.2.2
COPT
20.8.5
CORE
4.10 | 19.6.2 | 21.2.2 | 31.3
COSMO
46
Cowan-Griffin
33.6
CPHF
23.3
CPMCSCF
20.9.1
CPP
15
CPROP
25.6
CRD
12.4
CRIT
37.9.1
CUBE
33.7
CUT
40.2.14
Darwin
33.6
DATA
4.5 | 7.4
DDR
35
DELETE
7.2 | 33.2.6
DELOCAL
19.4
DELSTRUC
37.10.9
DEMC
39.1.8
DENSITY
4.11 | 18.2.1 | 19.7.5 | 33.1.2 | 33.2.2 | 33.3.2
Density fitting
11
Density matrices
4.11
DF-LMP2
29.10
DF-MP2
23.4
DF-MP2-F12
30
DF-RKS
18
DF-RMP2-F12
30
DF-UKS
18
DFT
18
DFTBLOCK
18.2.6
DFTDUMP
18.2.7
DFTFACTOR
18.2.3
DFTTHRESH
18.2.2
Difference gradients
20.9.2
Diabatization
36
DIIS
20.8.5 | 24.5
DIP
33.5.1
DIP+
33.5.1
dipole field
33.5.1
DIRECT
10 | 17.9.7
distributed multipole analysis
33.2
DM
20.7.3 | 21.3.15 | 23.1 | 24.7
DMA
33.2.1
DO
6.6
DO loops
6.6
DONT
20.6.3
DUMMY
12.8
Dummy-centres (Q,X)
12.3.1
DUMP
31.6
ECP
14
library
14.1
effective core potential
14
ELSEIF
6.7.1
ENDDO
6.6
ENDIF
6.7.1
ENDZ
12.3.1
EOM
25
EOM-CCSD
25
EOMPAR
25.2
EOMPRINT
25.3
ERASE
7.3
Examples
5
EXCHANGE
18.2.3
EXPEC
6.13 | 17.7 | 20.7.1 | 21.3.13
EXPEC2
20.7.2
Expectation values
6.13
Explicit correlation
30
Explicitly correlated methods
30
Expressions
3.7
EXTRA
48.4
FCI
31
FIELD
33.5.3
FIELD+
33.5.3
FILE
7.1
Files
4.2
FIXORB
37.10.7
FIXSTRUC
37.10.8
FOCK
19.7.4 | 21.3.10
FORCE
39.1
FREEZE
20.2.4
FREQUENCIES
41 | 41
energy variables
41.7
FROZEN
4.10 | 20.2.2
FULL
37.10.10
Full CI
31
G1
22.4
Gaussian
12.4
GDIRECT
10
GENERAL
33.2.3
GEOMETRY
12.3 | 12.3
Geometry files
12.5
Molpro-92 style
12.3.3
Writing CRD files
12.4
Writing Gaussian input
12.4
Writing MOLDEN input
12.4
Writing XMol files
12.4
XYZ input
12.3.2
Z-matrix
12.3.1
geometry optimization
40
automatic
40
conical intersection
40.2.19
convergence criteria
40.1.3
counterpoise correction
40.4.7
DIIS method
40 | 40.2.1
energy variables
40.2.17
quadratic steepest descent method
40 | 40.2.1 | 40.2.16
rational function method
40 | 40.2.1
saddle point
40.2.1 | 40.2.11
transition state
40.2.1 | 40.2.11
GEXPEC
6.13
GOPENMOL
33.8
GOTO
6.7.2
GPARAM
7.6
GPRINT
6.12
gradients
38.6.2
GRADTYP
39.1
GRID
18.3
GRIDPRINT
18.3.7
GRIDSAVE
18.3.5
GRIDSYM
18.3.6
GRIDTHRESH
18.3.1
GROUP
19.6.3 | 37.10.10
GTHRESH
6.11
GUESS
37.7
Help
4.13
HESSELEM
40.2.8
HESSIAN
40.2.6 | 40.2.6 | 40.2.8
elements
40.2.8
model
40.2.6 | 40.2.6
numerical
40.2.7
HF,options
17
HF-SCF
17
Hints
1
IF
6.7.1
IF blocks
6.7.1
INACTIVE
40.2.5
INCLUDE
3.1 | 6.4
Indexed Variables
8.6
INDIVIDUAL
33.3.3
INIT
48.10
input format
3.1
input structure
4.1
Integral-direct
10
integrals
12
INTOPT
20.8.5
Intrinsic functions
3.8
intrinsic reaction coordinate
40.2.1 | 40.2.16
Introductory examples
5
IPOL
17.9.5
IPRINT
20.8.1
IRC
40.2.1 | 40.2.16
IRREPS
37.10.2
Isotope mass
12.7
ITERATIONS
20.6.2
Keywords
4.12
KS
18
KS-SCF
18
LABEL
6.7.3
LATTICE
12.6 | 12.6
libmol
13.3 | 14.1
library
14.1
LIMIT
33.2.4
LINEAR
33.2.3
LINESEARCH
40.2.15
LOCAL
20.5.7
Local correlation
29
LOCALI
19
Localization space
19.6
LOCAO
19.5
LOCORB
20.5.7
loops
4.7
LQUANT
20.4.5
Macros in string variables
8.5
MASS
12.7
Mass-velocity
33.6
Matrix operations
49
MATROP
49
MAXDAV
21.3.8
MAXITER
17.9.2 | 20.8.3 | 21.3.7 | 37.9.2
MCSCF
20 | 20.1 | 39.1.4
MEMORY
6.5
Memory allocation
4.6
MERGE
48
METHOD
40.2.1
Minimize
42
MOLDEN
12.4.1
molpro
2
Molpro help
4.13
Molpro2000
B..5
Molpro2002
B..3
Molpro2006.1
B..1 | B..2
Molpro2008.1
B. | B..1
Molpro98
B..5
molpro_basis
13.3
MOVE
48.2
MP2
23
MP2-F12
30
MP2-R12
30
MP3
23
MP4
23
MPP
2.2
MPP systems
2.2
MPPX
2.2
Mulliken analysis
33.3
MULTI
20 | 20.1
NACM
20.9.3 | 39.1.7
NACME
20.9.3 | 35
NATORB
20.5.5 | 21.3.16 | 24.8
Natural Bond Orbital analysis
33.4
NBO
19 | 33.4.1
NELEC
4.9
NOCASPROJ
37.9.3
NOCHECK
24.1 | 25
NOEXC
21.2.13
NOEXTRA
20.6.4
NOGPRINT
6.12
NOGRIDSAVE
18.3.5
NOGRIDSYM
18.3.6
Non-adiabatic coupling
20.9.3 | 35 | 36
NONLINEAR
20.8.5
NONUCLEAR
33.2.5
NOORDER
19.7.1
NOPAIR
21.2.13
NOSINGLE
21.2.13
NOSYMPROJ
37.10.6
NUMERICAL
39.2 | 40.2.10
Numerical gradients
39.2
NUMHES
40.2.7
OCC
4.10 | 17.2.1 | 19.6.1 | 20.2.1 | 21.2.1 | 31.2
OFFDIAG
19.6.4
OFFSET
48.5
OPEN
17.2.3
OPTG
40
OPTIM
37.9.5
OPTION
21.3.17 | 22.9 | 40.2.16
ORB
37.7.1
ORBIT
31.1
ORBITAL
4.11 | 17.3 | 19.1 | 19.7.3 | 20.5.3 | 21.2.4 | 33.1.3 | 39.1.3 | 48.1
orbital localization
19
orbital manipulation
48
orbital spaces
4.10
orbitals
4.11
closed
CI
21.2.3
MCSCF
20.2.3
closed shell
4.10
core
4.10
CI
21.2.2
FCI
31.3
frozen
4.10
MCSCF
20.2.2 | 20.2.4
internal
4.10
CI
21.2.1
occupied
4.10
CI
21.2.1
FCI
31.2
MCSCF
20.2.1
ORBPERM
37.8
ORBPRINT
17.9.4 | 20.8.1
ORBREL
37.10.5
ORTH
17.9.6 | 37.10.10 | 48.7
ORTHCON
37.10.10
PAIR
21.2.12
PAIRS
21.2.12 | 37.10.10
Parallel
2.2
PARAM
21.3.18
Plotting
12.4.1
Polarizabilities
23.2
POLARIZABILITY
17.8
POP
33.3.1
population analysis
33.3 | 33.4
POTENTIAL
18.2.5
Potential energy surfaces
43
PRINT
19.10 | 20.8.1 | 21.5 | 31.5 | 33.1.5 | 37.12 | 40.2.18 | 48.12 | 49.18
PROC
6.8
Procedures
6.8
program structure
4
PROJECT
21.3.3 | 48.6
properties
33
CI
21.3.13
MCSCF
20.7
PROPERTY
33.1.1
pseudopotential
14
PSPACE
20.4.4 | 21.3.9
PUNCH
7.5
PUT
12.4
QCI
21 | 24.2
QM/MM
46.1
QUAD
33.5.2
QUAD+
33.5.2
quadrupole field
33.5.2
RADIAL
18.3.2
RADIUS
33.2.7
RANGEHYBRID
18.2.4
reaction path
40.2.1 | 40.2.16
READ
37.7.3
READPUN
4.2
READVAR
8.11
records
4.3
REF
21.2.6
References
References
REFSTATE
21.2.11
REL
33.6
Relativistic corrections
33.6
RELAX
25.1
RESTART
4.4 | 6.3
RESTRICT
20.4.1 | 21.2.8
RHF
17
RHF-SCF
17
RI-MP2
23.4
RKS
18
RKS-SCF
18
RMP2-F12
30
ROOT
40.2.11
ROTATE
17.5 | 20.5.2 | 48.9
RS2
22 | 22
RS2C
22
RS3
22 | 22
Running MOLPRO
2
SADDLE
37.9.4
SAMC
39.1.6
SAPT
32
SAVE
17.3 | 19.2 | 20.5.4 | 20.5.4 | 21.3.11 | 37.6 | 48.11
SCALE
39.1.2
SCF
17
SCHMIDT
48.8
SCORR
37.11.1
SCS-MP2
23.5
SELECT
20.4.2 | 21.2.7
SERVICE
37.14
SET
8.1
SHIFT
17.9.1 | 21.3.6
SHOW
8.9.1
sorted integrals
12.1
SPECIAL
37.14
Special Variables
8.8
SPIN
4.9
SPINBASIS
37.4.2
START
17.4.1 | 20.5.1 | 21.3.12 | 37.5 | 37.14
STATE
20.3.2 | 21.2.10
STATUS
6.10
STEP
20.8.5 | 40.2.12
String variables
8.3
STRONG
37.10.10
STRUC
37.7.2
Summary of keywords
4.12
SURF
43
SYM
17.6
SYMELM
37.10.1
symmetry
12.2
WF card
4.9
additional
MCSCF
20.6.4
SCF
17.6
Integral program
4.8
SYMPROJ
37.10.6
System variables
8.4
TABLE
9.1
Tables
9.1
TEST
20.8.4
The VCI Program
45
The VSCF Program
44
THERMO
41.8
THRESH
19.8 | 20.8.5 | 21.4 | 24
TRAN
20.7.1
TRAN2
20.7.2
TRANH
21.3.4
TRANS
21.3.14 | 25.1 | 37.10.4
TRNINT
20.8.7
TRUST
40.2.13
UCCSD-F12
30
UHF
17
UHF-SCF
17
UKS
18
UKS-SCF
18
UNCOMPRESS
12.1
UPDATE
40.2.9
VARIABLE
40.2.17 | 41.7
variables
8
Indexed
8.6
Introduction
3.9
Setting
8.1
Special
8.8
String
8.3
System
8.4
VB
20.10 | 37
VBDUMP
20.8.6 | 37.2.1
VBWEIGHTS
37.11.2
VCI
45
Vector operations
8.7
vibrational frequencies
41
VORONOI
18.3.4
VSCF
44
wavefunction definition
4.9
WEIGHT
20.3.3
WF
4.9 | 17.2 | 20.3.1 | 21.2.5 | 31.4
WRITE
37.14
XYZ
12.3.2 | 12.4
Z-matrix
12.3.1
ZMAT
12.3.1

molpro@molpro.net
Sep 24, 2008