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Preface
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DALTON Program Manual
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DALTON Program Manual
Contents
Introduction
General description of the manual
Acknowledgement
DALTON Installation Guide
Installation
Hardware/software supported
Source files
Installing the program using the Makefile
Maintenance
Memory requirements
Redimensioning
DALTON
New versions, patches
Reporting bugs and user support
DALTON User's Guide
Getting started with
DALTON
The DALTON.INP file
A CASSCF geometry optimization
A RASSCF calculation of NMR parameters
A parallel cubic response calculation
General structure of the DALTON.INP file
The
MOLECULE
input file
The first calculation with
DALTON
Getting the wave function you want
Necessary input to SIRIUS
An input example for SIRIUS
Hints on the structure of the input for the
**WAVE FUNCTION
input module
How to restart a wave function calculation
Transfer of molecular orbitals between different computers
Wave function input examples
Potential energy surfaces
Locating stationary points
Equilibrium geometries
Transition states using the image method
Transition states following a gradient extremal
Level-shifted mode-following
Trajectories and Dynamics
Intrinsic reaction coordinates
Doing a dynamical walk
Calculating relative translational energy release
Geometry optimizations using non-variational wave functions
Molecular vibrations and rotations
Vibrational frequencies
Infrared (IR) intensities
Dipole gradient based population analysis
Raman intensities
Electric properties
Dipole moment
Quadrupole moment
Nuclear quadrupole coupling constants
Static and frequency dependent polarizabilities
Calculation of magnetic properties
Magnetizabilities
Nuclear shielding constants
Rotational
g
tensor
Nuclear spin-rotation constants
Indirect nuclear spin-spin coupling constants
Hyperfine Coupling Tensors
Calculation of optical and Raman properties
Vibrational Circular Dichroism calculations
Electronic circular dichroism (ECD) and electronic absorption calculations
Vibrational Raman Optical Activity (VROA)
Getting the property you want
General considerations
Input description
Linear response
Quadratic response
Cubic response
Direct and parallel calculations
Direct methods
Parallel methods
Finite field calculations
General considerations
Input description
Solvent calculations
General considerations
Input description
Geometry optimization
Non-equilibrium solvation
DALTON Reference Manual
General input module
General input to DALTON :
**DALTON INPUT
End of General input:
*END OF
General:
*MINIMIZE
Parallel calculations :
*PARALL
Geometry optimization:
*WALK
Integral evaluation, HERMIT
General
**INTEGRALS
directives
End of input:
*END OF
General:
**INTEGRALS
One-electron integrals:
*ONEINT
General:
*READIN
Integral sorting:
*SORINT
Construction of the supermatrix file:
*SUPINT
Two-electron integrals:
*TWOINT
MOLECULE
input style
General
MOLECULE
input
Cartesian geometry input
Z-matrix input
Using the basis set library
The basis sets supplied with
DALTON
Molecular wave functions, SIRIUS
General notes for the SIRIUS input reference manual
Main input groups in the **WAVE FUNCTIONS input module
**WAVE FUNCTIONS
*AUXILLIARY INPUT
*CI INPUT
*CI VECTOR
*CONFIGURATION INPUT
*HAMILTONIAN
*HF INPUT
*MP2 INPUT
*OPTIMIZATION
*ORBITAL INPUT
*POPULATION ANALYSIS
*PRINT LEVELS
*SOLVENT INPUT
*STEP CONTROL
*TRANSFORMATION
**MOLORB
input module
Molecular properties, ABACUS
Directives for evaluation of molecular properties
General:
**PROPERTIES
Calculation of Atomic Axial Tensors (AATs):
*AAT
Linear response calculation:
*ABALNR
Dipole moment and dipole gradient contributions:
*DIPCTL
End of input:
*END OF
Calculation of excitation energies:
*EXCITA
One-electron expectation values:
*EXPECT
Geometry analysis:
*GEOANA
Right-hand sides for response equations:
*GETSGY
Linear response calculation:
*LINRES
Nuclear contributions:
*NUCREP
One-electron integrals:
*ONEINT
Relaxation contribution to Hessian:
*RELAX
Reorthonormalization contributions:
*REORT
Response calculation:
*RESPON
Indirect nuclear spin-spin couplings:
*SPIN-S
Translational and rotational invariance:
*TROINV
Response equations for triplet operators:
*TRPRSP
Two-electron contributions:
*TWOEXP
Vibrational analysis:
*VIBANA
Molecular response functions, RESPONSE
General
**RESPONSE
directives
End of input:
*END OF
General:
**RESPONSE
Linear reponse calculation:
*LINEAR
Quadratic response calculation:
*QUADRA
Cubic response calculation:
*CUBIC
Spherical multipole moments:
*C6
Hyperfine Coupling Elements:
*ESR
Appendix: DALTON Tool box
References
References
Index
Index
About this document ...
Introduction
General description of the manual
Acknowledgement
Kenneth Ruud
Sat Apr 5 10:26:29 MET DST 1997
