Up: manual Previous: C..44 VWN5: Vosko-Wilk-Nusair (1980)


Index

! (comments in input)
7.1
***
10.1
, (comma)
7.1
--
7.1 | 10.2
; (end of input record)
7.1
ACCURACY
21.9.3 | 24.8.2
ACPF
25.3.2
ACTIVE
43.2.4
ADD
36.2.6 | 42.1.1 | 43.4.7 | 46.3
ALTERN
40.9.6
ANGULAR
22.3.3
AOINT
16.1
AQCC
25.3.2
arrays
7.9.1
Atomic mass
16.7
BASIS
17.4 | 17.5
cartesian
17.2
spherical harmonic
17.2
basis set
17
contraction
17.7
even tempered
17.6
primitive
17.6
BCCD
28.3
BMAT
43.2.2
BRUECKNER
28.3.1
CANONICAL
24.5.6
CANORB
24.5.6
CASPROJ
40.9.3
CASSCF
24 | 40
CASVB
40
CCSD
25 | 28.1 | 28.1
CCSD(T)
28.1
CEPA
25.3.1
CHARGE
8.9
CHECK
28.1 | 29
CI
25 | 25
CI-PRO
25
CIS
29.5 | 29.5
CISD
25 | 28.4
CIWEIGHTS
40.11.3
CLEAR
12.10
CLEARALL
12.10
CLOSED
8.10 | 21.2.2 | 24.2.3 | 25.2.3
COEFFS
40.10.3
COMPRESS
16.1
CON
24.4.3 | 25.2.9 | 40.4.1
CONFIG
24.6.1
CONICAL
43.2.19
COORD
43.2.2
coordinates
43.2.2
B-matrix
43.2.2
cartesian
43.2.2
natural internal
43.2.2
Z-Matrix
43.2.2
COPT
24.8.5
CORE
8.10 | 23.6.2 | 25.2.2 | 34.3
COSMO
45
Cowan-Griffin
36.5
CPF
25.3.2
CPMCSCF
24.9.1
CPP
19
CRD
16.4
CRIT
40.9.1
CUBE
36.6
CUT
43.2.14
Darwin
36.5
DATA
8.5 | 11.4
DDR
38
DELETE
11.2 | 36.2.6
DELOCAL
23.4
DELSTRUC
40.10.9
DEMC
42.1.8
DENSITY
8.11 | 22.2.1 | 23.7.5 | 36.1.2 | 36.2.2 | 36.3.2
Density fitting
15
Density functionals
ALYP
C..1
B86
C..4
B86MGC
C..2
B86R
C..3
B88
C..7
B88C
C..6
B88CMASK
C..5
B95
C..8
B97
C..10
B97R
C..9
BW
C..13
CS1
C..14
CS2
C..15
DIRAC
C..16
G96
C..17
HCTH120
C..18
HCTH147
C..19
HCTH93
C..20
LTA
C..21
MK00
C..24
MK00B
C..23
P86
C..25
PBEC
C..26
PBEX
C..28
PBEXREV
C..27
PW86
C..29
PW91C
C..30
PW91X
C..31
PW92C
C..32
STEST
C..33
TH1
C..34
TH2
C..35
TH3
C..36
TH4
C..37
THGFC
C..40
THGFCFO
C..38
THGFCO
C..39
THGFL
C..41
VSXC
C..42
VWN3
C..43
VWN5
C..44
Density matrices
8.11
DF-LMP2
32.10
DF-MP2
27.2
DFT
22
DFTBLOCK
22.2.5
DFTDUMP
22.2.6
DFTFACTOR
22.2.3
DFTTHRESH
22.2.2
Difference gradients
24.9.2
Diabatization
39
DIIS
24.8.5 | 28.5
DIP
36.4.1
DIP+
36.4.1
dipole field
36.4.1
DIRECT
14 | 21.9.7
distributed multipole analysis
36.2
DM
24.7.3 | 25.3.15 | 27.1 | 28.7
DMA
36.2.1
DO
10.6
DO loops
10.6
DONT
24.6.3
DUMMY
16.8
Dummy-centres (Q,X)
16.3.1
DUMP
34.6
ECP
18
library
18.1
effective core potential
18
ELSEIF
10.7.1
ENDDO
10.6
ENDIF
10.7.1
ENDZ
16.3.1
EOM
29
EOM-CCSD
29
EOMPAR
29.2
EOMPRINT
29.3
ERASE
11.3
Examples
9
EXCHANGE
22.2.3
EXPEC
10.13 | 21.7 | 24.7.1 | 25.3.13
EXPEC2
24.7.2
Expectation values
10.13
Explicit correlation
33
Explicitly correlated methods
33
Expressions
7.7
EXTRA
46.4
FCI
34
FIELD
36.4.3
FIELD+
36.4.3
FILE
11.1
Files
8.2
FIXORB
40.10.7
FIXSTRUC
40.10.8
FOCK
23.7.4 | 25.3.10
FORCE
42.1
FREEZE
24.2.4
FREQUENCIES
44 | 44
energy variables
44.1
FROZEN
8.10 | 24.2.2
FULL
40.10.10
Full CI
34
G1
26.4
Gaussian
16.4
GDIRECT
14
GENERAL
36.2.3
GEOMETRY
16.3 | 16.3
Geometry files
16.5
Molpro-92 style
16.3.3
Writing CRD files
16.4
Writing Gaussian input
16.4
Writing MOLDEN input
16.4
Writing XMol files
16.4
XYZ input
16.3.2
Z-matrix
16.3.1
geometry optimization
43
automatic
43
conical intersection
43.2.19
convergence criteria
43.1.3
counterpoise correction
43.4.7
DIIS method
43 | 43.2.1
energy variables
43.2.17
quadratic steepest descent method
43 | 43.2.1 | 43.2.16
rational function method
43 | 43.2.1
saddle point
43.2.1 | 43.2.11
transition state
43.2.1 | 43.2.11
GEXPEC
10.13
GOPENMOL
36.7
GOTO
10.7.2
GPARAM
11.6
GPRINT
10.12
gradients
41.6.2
GRADTYP
42.1
GRID
22.3
GRIDPRINT
22.3.7
GRIDSAVE
22.3.5
GRIDSYM
22.3.6
GRIDTHRESH
22.3.1
GROUP
23.6.3 | 40.10.10
GTHRESH
10.11
GUESS
40.7
Help
8.13
HESSELEM
43.2.8
HESSIAN
43.2.6 | 43.2.6 | 43.2.8
elements
43.2.8
model
43.2.6 | 43.2.6
numerical
43.2.7
HF,options
21
HF-SCF
21
Hints
5
IF
10.7.1
IF blocks
10.7.1
INACTIVE
43.2.5
INCLUDE
7.1 | 10.4
Indexed Variables
12.6
INDIVIDUAL
36.3.3
INIT
46.10
input format
7.1
input structure
8.1
Integral-direct
14
integrals
16
INTOPT
24.8.5
Intrinsic functions
7.8
intrinsic reaction coordinate
43.2.1 | 43.2.16
Introductory examples
9
IPOL
21.9.5
IPRINT
24.8.1
IRC
43.2.1 | 43.2.16
IRREPS
40.10.2
Isotope mass
16.7
ITERATIONS
24.6.2
Keywords
8.12
KS
22
KS-SCF
22
LABEL
10.7.3
LATTICE
16.6 | 16.6
libmol
17.3 | 18.1
library
18.1
LIMIT
36.2.4
LINEAR
36.2.3
LINESEARCH
43.2.15
LOCAL
24.5.7
Local correlation
32
LOCALI
23
Localization space
23.6
LOCAO
23.5
LOCORB
24.5.7
loops
8.7
LQUANT
24.4.5
Macros in string variables
12.5
MASS
16.7
Mass-velocity
36.5
Matrix operations
47
MATROP
47
MAXDAV
25.3.8
MAXITER
21.9.2 | 24.8.3 | 25.3.7 | 40.9.2
MCSCF
24 | 24.1 | 42.1.4
MEMORY
10.5
Memory allocation
8.6
MERGE
46
METHOD
43.2.1
MOLDEN
16.4.1
molpro
6
Molpro help
8.13
Molpro2000
B..4
Molpro2002
B..2
Molpro2006.1
B. | B..1
Molpro98
B..4
molpro_basis
17.3
MOVE
46.2
MP2
27
MP2-F12
33
MP2-R12
33
MP3
27
MP4
27
MPP
6.0.2
MPP systems
6.0.2
MPPX
6.0.2
Mulliken analysis
36.3
MULTI
24 | 24.1
NACM
24.9.3 | 42.1.7
NACME
24.9.3 | 38
NATORB
24.5.5 | 25.3.16 | 28.8
NELEC
8.9
NOCASPROJ
40.9.3
NOCHECK
28.1 | 29
NOEXC
25.2.13
NOEXTRA
24.6.4
NOGPRINT
10.12
NOGRIDSAVE
22.3.5
NOGRIDSYM
22.3.6
Non-adiabatic coupling
24.9.3 | 38 | 39
NONLINEAR
24.8.5
NONUCLEAR
36.2.5
NOORDER
23.7.1
NOPAIR
25.2.13
NOSINGLE
25.2.13
NOSYMPROJ
40.10.6
NUMERICAL
42.2 | 43.2.10
Numerical gradients
42.2
NUMHES
43.2.7
OCC
8.10 | 21.2.1 | 23.6.1 | 24.2.1 | 25.2.1 | 34.2
OFFDIAG
23.6.4
OFFSET
46.5
OPEN
21.2.3
OPTG
43
OPTIM
40.9.5
OPTION
25.3.17 | 26.9 | 43.2.16
ORB
40.7.1
ORBIT
34.1
ORBITAL
8.11 | 21.3 | 23.1 | 23.7.3 | 24.5.3 | 25.2.4 | 36.1.3 | 42.1.3 | 46.1
orbital localization
23
orbital manipulation
46
orbital spaces
8.10
orbitals
8.11
closed
CI
25.2.3
MCSCF
24.2.3
closed shell
8.10
core
8.10
CI
25.2.2
FCI
34.3
frozen
8.10
MCSCF
24.2.2 | 24.2.4
internal
8.10
CI
25.2.1
occupied
8.10
CI
25.2.1
FCI
34.2
MCSCF
24.2.1
ORBPERM
40.8
ORBPRINT
21.9.4 | 24.8.1
ORBREL
40.10.5
ORTH
21.9.6 | 40.10.10 | 46.7
ORTHCON
40.10.10
PAIR
25.2.12
PAIRS
25.2.12 | 40.10.10
Parallel
6.0.2
PARAM
25.3.18
Plotting
16.4.1
POLARIZABILITY
21.8
POP
36.3.1
population analysis
36.3
POTENTIAL
22.2.4
PRINT
23.10 | 24.8.1 | 25.5 | 34.5 | 36.1.5 | 40.12 | 43.2.18 | 46.12 | 47.17
PROC
10.8
Procedures
10.8
program structure
8
PROJECT
25.3.3 | 46.6
properties
36
CI
25.3.13
MCSCF
24.7
PROPERTY
36.1.1
pseudopotential
18
PSPACE
24.4.4 | 25.3.9
PUNCH
11.5
PUT
16.4
QCI
25 | 28.2
QUAD
36.4.2
QUAD+
36.4.2
quadrupole field
36.4.2
RADIAL
22.3.2
RADIUS
36.2.7
reaction path
43.2.1 | 43.2.16
READ
40.7.3
READPUN
8.2
READVAR
12.11
records
8.3
REF
25.2.6
References
4
REFSTATE
25.2.11
REL
36.5
Relativistic corrections
36.5
RELAX
29.1
RESTART
8.4 | 10.3
RESTRICT
24.4.1 | 25.2.8
RHF
21
RHF-SCF
21
RI-MP2
27.2
RKS
22
RKS-SCF
22
ROOT
43.2.11
ROTATE
21.5 | 24.5.2 | 46.9
RS2
26 | 26
RS2C
26
RS3
26 | 26
Running MOLPRO
6
SADDLE
40.9.4
SAMC
42.1.6
SAPT
35
SAVE
21.3 | 23.2 | 24.5.4 | 24.5.4 | 25.3.11 | 40.6 | 46.11
SCALE
42.1.2
SCF
21
SCHMIDT
46.8
SCORR
40.11.1
SCS-MP2
27.3
SELECT
24.4.2 | 25.2.7
SERVICE
40.14
SET
12.1
SHIFT
21.9.1 | 25.3.6
SHOW
12.9.1
sorted integrals
16.1
SPECIAL
40.14
Special Variables
12.8
SPIN
8.9
SPINBASIS
40.4.2
START
21.4.1 | 24.5.1 | 25.3.12 | 40.5 | 40.14
STATE
24.3.2 | 25.2.10
STATUS
10.10
STEP
24.8.5 | 43.2.12
String variables
12.3
STRONG
40.10.10
STRUC
40.7.2
Summary of keywords
8.12
SYM
21.6
SYMELM
40.10.1
symmetry
16.2
WF card
8.9
additional
MCSCF
24.6.4
SCF
21.6
Integral program
8.8
SYMPROJ
40.10.6
System variables
12.4
TABLE
13.1
Tables
13.1
TEST
24.8.4
THERMO
44.2
THRESH
23.8 | 24.8.5 | 25.4 | 28
TRAN
24.7.1
TRAN2
24.7.2
TRANH
25.3.4
TRANS
25.3.14 | 29.1 | 40.10.4
TRNINT
24.8.7
TRUST
43.2.13
UHF
21
UHF-SCF
21
UKS
22
UKS-SCF
22
UNCOMPRESS
16.1
UPDATE
43.2.9
VARIABLE
43.2.17 | 44.1
variables
12
Indexed
12.6
Introduction
7.9
Setting
12.1
Special
12.8
String
12.3
System
12.4
VB
24.10 | 40
VBDUMP
24.8.6 | 40.2.1
VBWEIGHTS
40.11.2
Vector operations
12.7
vibrational frequencies
44
VORONOI
22.3.4
wavefunction definition
8.9
WEIGHT
24.3.3
WF
8.9 | 21.2 | 24.3.1 | 25.2.5 | 34.4
WRITE
40.14
XYZ
16.3.2 | 16.4
Z-matrix
16.3.1
ZMAT
16.3.1

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Oct 10, 2007