Next:
5 HOW TO READ
Up:
manual
Previous:
4 References
Contents
1 Introduction to MOLPRO
2 MOLPRO on the WWW
3 Release Notes
4 References
Contents
5 HOW TO READ THIS MANUAL
6 GENERAL PROGRAM STRUCTURE
6.1 Running MOLPRO
6.2 Input format
6.3 Input structure
6.4 Expressions
6.5 Intrinsic functions
6.6 Files
6.7 Records
6.8 Restart
6.9 Data set manipulation
6.10 Memory allocation
6.11 Variables
6.12 Multiple passes through the input
6.13 Symmetry
6.14 Defining the wavefunction
6.15 Defining orbital subspaces
6.16 Selecting orbitals and density matrices (
ORBITAL
,
DENSITY
)
6.17 Summary of keywords known to the controlling program
6.18 Default procedures
6.19 MOLPRO help
7 INTRODUCTORY EXAMPLES
7.1 Using the molpro command
7.2 Simple SCF calculations
7.3 Geometry optimizations
7.4 CCSD(T)
7.5 CASSCF and MRCI
7.6 Tables
7.7 Procedures
7.8 Using default Procedures
7.9 Do loops
8 PROGRAM CONTROL
8.1 Starting a job (
***
)
8.2 Ending a job (
--
)
8.3 Restarting a job (
RESTART
)
8.4 Including secondary input files (
INCLUDE
)
8.5 Allocating dynamic memory (
MEMORY
)
8.6
DO
loops (
DO/ENDDO
)
8.7 Branching (
IF/ELSEIF/ENDIF
)
8.8 Procedures (
PROC/ENDPROC
)
8.9 Text cards (
TEXT
)
8.10 Checking the program status (
STATUS
)
8.11 Global Thresholds (
GTHRESH
)
8.12 Global Print Options (
GPRINT/NOGPRINT
)
8.13 One-electron operators and expectation values (
GEXPEC
)
9 FILE HANDLING
9.1
FILE
9.2
DELETE
9.3
ERASE
9.4
DATA
9.5 Assigning punch files (
PUNCH
)
9.6 MOLPRO system parameters (
GPARAM
)
10 VARIABLES
10.1 Setting variables
10.2 String variables
10.3 System variables
10.4 Macro definitions using string variables
10.5 Indexed Variables (Vectors)
10.6 Vector operations
10.7 Special variables
10.8 Displaying variables
10.9 Clearing variables
11 TABLES AND PLOTTING
11.1 Tables
11.2 Plotting
12 INTEGRAL-DIRECT CALCULATIONS (
GDIRECT
)
12.1 Example for integral-direct calculations
13 GEOMETRY SPECIFICATION AND INTEGRATION
13.1 Sorted integrals
13.2 Symmetry specification
13.3 Geometry specifications
13.4 Writing Gaussian, XMol or MOLDEN input (
PUT
)
13.5 Geometry Files
13.6 Lattice of point charges
13.7 Redefining and printing atomic masses
13.8 Dummy centres
14 BASIS INPUT
14.1 Cartesian and spherical harmonic basis functions
14.2 The basis set library
14.3 Default basis sets
14.4 Default basis sets for individual atoms
14.5 Primitive set definition
14.6 Contracted set definitions
14.7 Examples
15 EFFECTIVE CORE POTENTIALS
15.1 Input from ECP library
15.2 Explicit input for ECPs
15.3 Example for explicit ECP input
15.4 Example for ECP input from library
16 CORE POLARIZATION POTENTIALS
16.1 Input options
16.2 Example for ECP/CPP
17 RELATIVISTIC CORRECTIONS
18 THE SCF PROGRAM
18.1 Defining the wavefunction
18.2 Saving the final orbitals
18.3 Starting orbitals
18.4 Rotating pairs of orbitals
18.5 Using additional point-group symmetry
18.6 Expectation values
18.7 Miscellaneous options
19 THE DENSITY FUNCTIONAL PROGRAM
19.1 Density Functionals
19.2 Options
19.3 Examples
19.4 Numerical integration grid control (
GRID
)
20 ORBITAL LOCALIZATION
20.1 Defining the input orbitals (
ORBITAL
)
20.2 Saving the localized orbitals (
SAVE
)
20.3 Choosing the localization method (
METHOD
)
20.4 Delocalization of orbitals (
DELOCAL
)
20.5 Localizing AOs(
LOCAO
)
20.6 Selecting the orbital space
20.7 Ordering of localized orbitals
20.8 Localization thresholds (
THRESH
)
20.9 Printing options (
PRINT
)
21 THE MCSCF PROGRAM MULTI
21.1 Structure of the input
21.2 Defining the orbital subspaces
21.3 Defining the optimized states
21.4 Defining the configuration space
21.5 Restoring and saving the orbitals and CI vectors
21.6 Selecting the optimization methods
21.7 Calculating expectation values
21.8 Miscellaneous options
21.9 Coupled-perturbed MCSCF
21.10 Optimizing valence bond wavefunctions
21.11 Hints and strategies
21.12 Examples
22 THE CI PROGRAM
22.1 Introduction
22.2 Specifying the wavefunction
22.3 Additional reference symmetries
22.4 Options
22.5 Miscellaneous thresholds
22.6 Print options
22.7 Examples
23 MULTIREFERENCE RAYLEIGH SCHRÖDINGER PERTURBATION THEORY
23.1 Introduction
23.2 Coupling MRCI and MRPT2
23.3 Excited state calculations
23.4 Modified Fock-operators in the zeroth-order Hamiltonian.
23.5 Level shifts
23.6 Integral direct calculations
23.7 Options for CASPT2 and CASPT3
24 MØLLER PLESSET PERTURBATION THEORY
24.1 Expectation values for MP2
24.2 Density-fitting MP2 (DF-MP2, RI-MP2)
25 THE CLOSED SHELL CCSD PROGRAM
25.1 Coupled-cluster, CCSD
25.2 Quadratic configuration interaction, QCI
25.3 Brueckner coupled-cluster calculations, BCCD
25.4 Singles-doubles configuration interaction, CISD
25.5 The
DIIS
directive
25.6 Examples
25.7 Saving the density matrix
25.8 Natural orbitals
25.9 Excited states using linear response
(CCSD-LR, EOM-CCSD)
26 OPEN-SHELL COUPLED CLUSTER THEORIES
27 LOCAL CORRELATION TREATMENTS
27.1 Introduction
27.2 Getting started
27.3 Doing it right
27.4 Density-fitting LMP2 (DF-LMP2, RI-LMP2)
27.5 Further commands
27.6 Options
27.7 Additional options available on the
ATTENUATE
card
28 THE FULL CI PROGRAM
28.1 Defining the orbitals
28.2 Occupied orbitals
28.3 Frozen-core orbitals
28.4 Defining the state symmetry
28.5 Printing options
28.6 Interface to other programs
28.7 Example
29 PROPERTIES AND EXPECTATION VALUES
29.1 The property program
29.2 Distributed multipole analysis
29.3 Mulliken population analysis
29.4 Finite field calculations
29.5 Relativistic corrections
29.6 CUBE -- dump density or orbital values
29.7 GOPENMOL -- calculate grids for visualization in gOpenMol
30 DIABATIC ORBITALS
31 NON ADIABATIC COUPLING MATRIX ELEMENTS
31.1 The DDR procedure
32 QUASI-DIABATIZATION
33 THE VB PROGRAM CASVB
33.1 Structure of the input
33.2 Defining the CASSCF wavefunction
33.3 Other wavefunction directives
33.4 Defining the valence bond wavefunction
33.5 Recovering CASSCF CI vector and VB wavefunction
33.6 Saving the VB wavefunction
33.7 Specifying a guess
33.8 Permuting orbitals
33.9 Optimization control
33.10 Point group symmetry and constraints
33.11 Wavefunction analysis
33.12 Controlling the amount of output
33.13 Service mode
33.14 Examples
34 SPIN-ORBIT-COUPLING
34.1 Introduction
34.2 Calculation of SO integrals
34.3 Calculation of individual SO matrix elements
34.4 Calculation and diagonalization of the entire SO-matrix
34.5 Modifying the unperturbed energies
34.6 Examples
35 ENERGY GRADIENTS
35.1 Analytical energy gradients
35.2 Numerical gradients
36 GEOMETRY OPTIMIZATION
36.1 Geometry optimization step (
OPT
)
36.2 Automatic geometry optimization (
OPTG
)
36.3 Examples
37 VIBRATIONAL FREQUENCIES (
FREQUENCIES
)
37.1 Numerical hessian using energy variables (
VARIABLE
)
37.2 Thermodynamical properties (
THERMO
)
37.3 Examples
38 ORBITAL MERGING
38.1 Defining the input orbitals (
ORBITAL
)
38.2 Moving orbitals to the output set (
MOVE
)
38.3 Adding orbitals to the output set (
ADD
)
38.4 Defining extra symmetries (
EXTRA
)
38.5 Defining offsets in the output set (
OFFSET
)
38.6 Projecting orbitals (
PROJECT
)
38.7 Symmetric orthonormalization (
ORTH
)
38.8 Schmidt orthonormalization (
SCHMIDT
)
38.9 Rotating orbitals (
ROTATE
)
38.10 Initialization of a new output set (
INIT
)
38.11 Saving the merged orbitals
38.12 Printing options (
PRINT
)
38.13 Examples
39 MATRIX OPERATIONS
39.1 Calling the matrix facility (
MATROP
)
39.2 Loading matrices (
LOAD
)
39.3 Saving matrices (
SAVE
)
39.4 Adding matrices (
ADD
)
39.5 Trace of a matrix or the product of two matrices (
TRACE
)
39.6 Setting variables (
SET
)
39.7 Multiplying matrices (
MULT
)
39.8 Transforming operators (
TRAN
)
39.9 Transforming density matrices into the MO basis (
DMO
)
39.10 Diagonalizing a matrix
DIAG
39.11 Generating natural orbitals (
NATORB
)
39.12 Forming an outer product of two vectors (
OPRD
)
39.13 Forming a closed-shell density matrix (
DENS
)
39.14 Computing a fock matrix (
FOCK
)
39.15 Computing a coulomb operator (
COUL
)
39.16 Computing an exchange operator (
EXCH
)
39.17 Printing matrices (
PRINT
)
39.18 Printing diagonal elements of a matrix (
PRID
)
39.19 Printing orbitals (
PRIO
)
39.20 Assigning matrix elements to a variable (
ELEM
)
39.21 Reading a matrix from the input file (
READ
)
39.22 Writing a matrix to an ASCII file (
WRITE
)
39.23 Examples
39.24 Exercise: SCF program
A. Installation of MOLPRO
A..1 Obtaining the distribution materials
A..2 Installation of pre-built binaries
A..3 Installation from source files
B. Recent Changes
B..1 New features of MOLPRO2002.6
B..2 New features of MOLPRO2002
B..3 Features that were new in MOLPRO2000
B..4 Facilities that were new in MOLPRO98
Index
molpro@molpro.net
Feb 26, 2003