Computer Programs for Chemistry

1st Edition - January 1, 1972
Editor: DeLos DeTar
Language: English
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 1 5 6 6 1 - 5

Computer Programs for Chemistry, Volume 4, aims to make available a useful collection of tested programs, which may be expected to have a long useful life. Since the programs in… Read more

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Computer Programs for Chemistry, Volume 4, aims to make available a useful collection of tested programs, which may be expected to have a long useful life. Since the programs in each volume are represented by considerably over 10,000 source cards, arrangements have been made to provide a master tape for each volume. The programs in the series fall into two broad classes: complete packages and subroutines. ANSI FORTRAN has been chosen as the language since it provides adequate flexibility and excellent compatibility. But where departures are needed for efficiency, the editors have not hesitated to allow use of small subroutines in nonstandard FORTRAN or in assembly language, with careful documentation. The programs discussed in this volume include LSKIN2, FRS3, GENLSS, CDORD, EQCENT, EDITQ and EDITID, LORAK, and INDEX. Anyone who intends to use computer techniques will have to learn about computer hardware and computer software. To use effectively even the stand-alone programs in these volumes requires some understanding of FORTRAN. This volume also contains a number of converting subroutines that are useful primarily to the serious programmer. These have proved especially useful as parts of programs presented in previous volumes.

Contributors to Volume 4

Preface

Brief Descriptions of Programs

Tape Copies of Programs in Volume 4

Table of Contents of the Tape

Chapter 1 LSKIN2

1-1 Introduction

1-2 Further Features of LSKIN2

1-3 The General Second-Order Equation

1-4 Computational Principles

1-5 Preliminary Estimates of Parameters

1-6 Input for LSKIN2

1-7 Summary of Options for Obtaining Parameter Estimates

1-8 Input for Calibration Run

1-9 Illustrative Examples

1-10 Notes on Effective Use of LSKIN1 and LSKIN2

1-11 Description of LSKIN2

1-12 Machine Requirements

References

Program Listing

Chapter 2 FRS3

2-1 Introduction

2-2 Description of FRS3

2-3 The Logic of FRS3

2-4 How to Use FRS3

2-5 Definition of the Arguments

2-6 Other Versions of FRS3

2-7 BFRS

2-8 Examples

2-9 Machine Requirements

References

Program Listing

Chapter 3 GENLSS

3-1 Introduction

3-2 Features of GENLSS

3-3 The First-Order Equation: An Example

3-4 Preparation of Data Decks

3-5 Continuation of First-Order Kinetics Problem: DEFINE

3-6 Options Available in FUNCT

3-7 How to Use the Subset Option

3-8 Example, the Straight Line

3-9 Example, Sum of Gaussians

3-10 Example, A Numerical Integration

3-11 How to Get the Most from GENLSS

3-12 Some Elementary Properties of Functions

3-13 Correlation of Parameters

3-14 Variable Weighting

3-15 What if the Computation Blows Up?

3-16 The Structure of GENLSS

3-17 Machine Requirements

References

Program Listing

Chapter 4 CDORD

4-1 Introduction

4-2 The Relationship Between ORD and CD Curves

4-3 Rotational Strength

4-4 The Program CDORD

4-5 Procedures for Use of CDORD

4-6 Summary of General Options

4-7 Preparation of the Data Cards

4-8 Least Squares Adjustment of Gaussian Parameters: CD Section

4-9 Least Squares: ORD Section

4-10 How to Use CDORD

4-11 Machine Requirements

References

Program Listing

Chapter 5 EQCENT

5-1 Introduction

5-2 The Algorithm

5-3 Input

5-4 Machine Requirements

References

Program Listing

Chapter 6 EDITQ and EDITID

6-1 Introduction

6-2 EDITQ (Edit-Sequential)

6-3 EDITID (Edit on Identifiers)

Program Listing

Chapter 7 LORAK

7-1 Introduction

7-2 Principles of Calculation

7-3 Extensions to Other Systems

7-4 Preparation of Data Cards

7-5 Output

7-6 Subroutine DVCHK(I)

7-7 Machine Requirements

Program Listing

Chapter 8 FORTRAN Subroutines for Character Manipulation

8-1 Shifting and Masking

8-2 Packing and Unpacking

8-3 IBCDBN, BCD to Binary Integer Conversion

8-4 GBCDBN, BCD to Binary Real Conversion

8-5 Binary to BCD Integer Conversion

8-6 Some Uses of IBCDBN and GBCDBN

8-7 Machine Requirements

Chapter 9 INDEX

Text

Chapter 10 Correction and Conversion Decks for Programs in Volumes I, II, and III

Text

Author Index

Subject Index