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Contents
List of Figures
List of Tables
1. Introduction
2. Help for the user of
MOLCAS
3. Tutorials
3.1
SEWARD
-- An Integral Generation Program
3.1.0.1 Running
SEWARD
3.1.0.2
SEWARD
Output
3.2
SCF
-- A Self-Consistent Field Program
3.2.0.1 Running
SCF
3.2.0.2
SCF
Output
3.3
RASSCF
-- A Multi Configurational SCF Program
3.3.0.1
RASSCF
Output
3.4
RASREAD
--
RASSCF
Output Conversion Program
3.5
RASSI
-- A RAS State Interaction Program
3.5.0.1
RASSI
Output
3.6
CASPT2
-- A Many Body Perturbation Program
3.6.0.1
CASPT2
Output
3.7
CASVB
-- A non-orthogonal MCSCF program
3.7.0.1
CASVB
input
3.7.0.2
CASVB
output
3.7.0.3 Viewing and plotting VB orbitals
3.8
LUCITA
-- An General Configuration Interaction Program
3.9
MOTRA
-- An Integral Transformation Program
3.9.0.1
motra
Output
3.10
GUGA
-- CI Coupling Coefficients Program
3.10.0.1
GUGA
Output
3.11
MRCI
-- A Configuration Interaction Program
3.11.0.1
mrci
Output
3.12
CPF
-- A Coupled-Pair Functional Program
3.12.0.1
cpf
Output
3.13
CCSDT
-- A Set of Coupled-Cluster Programs
3.13.0.1
ccsort
,
ccsd
, and
cct3
Outputs
3.13.0.2 Example of a CCSD(T) calculation
3.14
MBPT2
-- A Second-Order Many-Body PT RHF Program
3.15
FFPT
-- A Molecular Properties Program
3.15.0.1
ffpt
Output
3.16
VIBROT
-- A Program for Vibration-Rotation on Diatomic Molecules
3.17
GENANO
-- A Program to Generate ANO Basis Sets
3.18
ALASKA
-- A Program for Integral Derivatives
3.19
SLAPAF
-- A Program for Geometry Optimizations and Transition States
3.20
MCKINLEY
-- A Program for Integral Second Derivatives
3.21
MCLR
-- A Program for Linear Response Calcuations
3.22
STRUCTURE
-- A Molecular Structure Optimization Program
3.22.0.1 Running
STRUCTURE
Module
3.22.0.2
STRUCTURE
Output
3.23
AUTOMOLCAS
-- An Input-Oriented
MOLCAS
Script
3.24 Core and Embedding Potentials within the
SEWARD
Program
3.24.1
seward
input for Effective Core Potential calculations
3.24.2
seward
input for Embedded Cluster calculations
3.25
C2MOLCAS
3.25.1 Description
3.26
grid_it
: A Program for Orbital Visualization
3.27 Writing MOLDEN input
3.28 Most frequent error messages found in
MOLCAS
3.29 5.0 Flowchart
4. Examples
4.1 Computing high symmetry molecules.
4.1.1 A diatomic heteronuclear molecule: NiH
4.1.2 A diatomic homonuclear molecule: C
4.1.3 A transition metal dimer: Ni
4.1.4 High symmetry systems in
MOLCAS
4.2 Geometry optimizations and numerical Hessians.
4.2.1 Ground state optimizations
4.2.2 Excited state optimizations
4.2.3 Restrictions in symmetry or geometry.
4.3 Excited states.
4.3.1 The vertical spectrum of thiophene.
4.3.1.1 Planning the calculations.
4.3.1.2 Generating Rydberg basis functions
4.3.1.3 SEWARD and CASSCF calculations.
4.3.1.4 CASPT2 calculations.
4.3.1.5 Transition dipole moment calculations.
4.3.2 Influence of the Rydberg orbitals and states. One example: guanine.
4.3.3 Other cases.
4.4 Calculations in a cavity.
4.4.1 Solvent effects on ground states.
4.4.2 Solvent effects on excited states.
4.5 Computing a reaction path.
4.5.1 Optimizing the geometries of reactants and products
4.5.2 Finding a transition state geometry
4.5.3 High quality wave functions at the obtained geometries
5. Acknowledgment
Bibliography
About this document ...
(C) Lund University, 2000
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