Zindo

Contents

Release 97.2, May 1998

1. Introduction

What Is Zindo?

Zindo--The Insight® and standalone modes of operation

Comparison of the Insight and standalone modes of Zindo

Starting Zindo

Using this guide

Additional information

Notes on documentation of command names

2. Implementation

Comparison of Zindo with AMPAC and MOPAC

The accuracy of Zindo

Limitations of Zindo

3. Command Summary--The Insight Environment

Setup pulldown

Symmetry pulldown

Optimize pulldown

Background_Job pulldown

Run pulldown

Analyze pulldown

4. Methodology--The Insight Environment

Using Zindo in the Insight environment

Outline of basic steps of a Zindo calculation

Step 1: Defining the molecule

Step 2: Setting up the calculation parameters

Step 3: Performing the Zindo calculation

Step 4: Analyzing the results

Setting up calculations with the commands in the Zindo module

Beginning a Zindo session

Defining the molecule and its point-group symmetry

Specifying the system and type of calculation

Finding and adjusting the molecular point-group symmetry

Specifying parameters that control the calculation

Using the Setup/Parameters command

Choosing the calculation method

Specifying the molecule's environment

Controlling SCF calculations

Restarting an SCF calculation

Other parameters

Print options

Using OPTIMIZE in the Insight environment

Setting up the background job

Starting the job

Monitoring a background job

Visual aids to analyzing results

Displaying orbital contours

Displaying charges

Displaying density-of-states information

Displaying UV/visible spectra

Displaying a summary of Zindo output

Using other Insight pulldowns

5. Tutorial--The Insight Environment

Pilot online tutorials

Overview of tutorial lessons

6. Command Summary--Standalone Mode

Input/output

Calculations

Miscellaneous

Structure and symmetry

Electronic state

SCF calculations

Configuration interaction

Optional functions

OPTIMIZE keywords

Native ZINDO geometry optimization

7. Methodology--Standalone Mode

Using Zindo in the standalone mode

Use of the OPTIMIZE geometry optimizer/transition state finder in standalone mode

Using the molecular symmetry feature provided for the standalone mode

Types of calculations

Closed-shell ground-state SCF

Open-shell (UHF) SCF

Open-shell restricted (ROHF) SCF

Configuration interaction

Geometry optimization

Electron assignment

Calculation of polarizabilities

Advanced control of runs

8. Tutorial--Standalone Mode

Lesson 1: Geometry optimization

Lesson 2: Energy calculation

Lesson 3: Configuration interaction

A. References

B. File Formats

Introduction

Input files

Generic quantum command input file

Zindo-specific command input file

Notes on .car and .arc files

C. Utilities

Background jobs in the Insight environment

Shell scripts and utilities

D. Commands--Standalone Mode

Format for documenting Zindo standalone commands

Important note on geometry optimization

Keywords in the .input file

AR

$ASSINP

ASYM

BETA and LBETA

BR

CHARGE

$CIINPU

Constraint

$CONTRL

$DATAIN

DIIS

DIPOLE

Displacement_Convergence

DYNAL

ENTTYP

FACTR

Fixed

FOP

FRAG

$FRAGIN

FREQ

GDIIS

Gradient_Convergence

Hessian_File

Hessian_Update

IAPX

IELEC

III

IMASS

Input/Output Control Commands

INTFA

INTTYP

IPRINT

ISCRF

ISRCH

ISW2

ITMAX

ITRIP

ITYPE

LEXACT

LINV

LOC

Locate

$LOCINP

Max_Displacement

MIM

MODE

MULT

NAT

NDT

NEL

NOP

ONAME

Opt_Coordinate_System

Opt_Cycles

Opt_Energy_Convergence

Opt_Print

Opt_Use_Symmetry

PHASE

POLAR

PTCG

RHO and SIGMA

RUNTYP

SCFTOL

SCFTYP

STPTOL

$TITLEI

TS_Mode

UNITS

VEC

List of Tables

Index