Table of contents

# History of program changing

## [1.5.2]

- Removed limits on possible values of introduced GED intensity.
- Improved code in procedure for estimation of multiplicative GED background curve.
- Fixed possible incorrect reading of standard deviations for z-matrix parameters.
- Fixed impossibility to read cubic force field from Gaussian output in some cases.
- Improved STANDARD procedure.

## [1.5.1]

- A new type of potential function has been added. Splines can be used for arbitrary potential functions.
- Cartesian coordinates can be introduced in arbitrary order if the numbers of atoms are stated explicitly. This is useful in case of importing coordinates from another calculations with different atom numbering scheme.
- A potential bug with calculation of Cartesian coordinates from z-matrix has been fixed.
- The command PRINT=ALLGEOM,mol_name is now able to generate more internal coordinates for distorted molecules.

## [1.5.0 beta]

- Geometry

1. Cartesian coordinates can be used in z-matrices as the parameters. Accordingly, the new type of parameters has been added - cartesian coordinate.
2. Is is possible now to construct hybrid z-matrices, which contain both internal and cartesian coordinates.
3. If the molecular geometry was defined as a z-matrix, then at following input of the cartesian coordinates with help of MOLXYZ= command the values of z-matrix parameters will be changed in accordance with new cartesian coordinates.
4. There is no need to specify atomic masses in field of cartesian coordinates.
5. The number of digits in cartesian coordinates, which are printed by PRINT=XYZ command, are increased.
6. The new key MainInertOrient has been introduced to BASE filed for control of molecular orientation in principal axes.
7. New command PRINT=UNEXZM for printing of full z-matrix has been implemented.
8. The manual part about molecular geometry defining has been reworked and extended.

- GED standards

1. Internal improvements of STANDART procedure.
2. New set of keys has been introduced to BASE field for control of STANDART command work.

- Initial processing of GED experimental data.

1. Now the quality of obtained intensity curves is less depends on rough misses of diffraction patterns.
2. It is possible to define new key IntStepType in image field for specification of intensity step type.
3. New key ImgPrintBl� has been added to BASE field to make possible printing optical densities instead of intensity values.
4. Added new key MaxBgl in image filed for specifing maximal additive background value.

- GED g-functions

1. Removed the outdated possibility to define g-functions in format of GFN program.
2. The command GF= is now ignored (instead of error termination of program) if the corresponding molecule is absent.

- Radial distribution curves

1. New command PRINT=GRAPHTERMS,mol_name for printing GED terms in sutable for direct plotting format has been implemented.
2. New key FurTermDif if BASE field for control of PRINT=GRAPHTERMS command work.

- Potential functions.

1. Added new format (FUNC) for defining potential functions by POTENTIAL= command. Now the potential function parameters can be defined in explicit form.
2. The default value of the key PotEUnits in BASE field is kJ (i.e. kJ/mol).

- Minimization

1. Some changes of damping procedure in Levenberg-Marquardt method have been made for increasing of the stability of functionals minimization. Now the final solution of reverse problem rarely leaves the initial pool. For this reason, this and older versions of UNEX in some cases can lead to different solutions of reverse problems.
2. The ration speed/accuracy has been optimized for golden section minimization method.

- Thermodynamics

1. Added command CALCTHERMO=STAT,mol_name for calculation of the thermodynamic functions of molecules.
2. New command THERMOFREQ= for specification of the frequencies.
3. New key Pressure in BASE field.
4. New key SpinMult in molecular field.

- Other

1. The key bgltype in BASE field has been replaced by GedBglApproxType key. See documentation for details.
2. New key SymTol has been added to BASE field, for adjusting of the criteria of molecular symmetry elements finding.
3. Now all without exception printed values are rounded off.
4. The command PRINT=IAT,mol_name replaced by PRINT=FULLIAT,mol_name
5. Now the tabulation characters can be used as blank charackters.

## [1.4.0 beta]

1. Added new key (BitsPerPixel) to the image field for number of bits per pixel management.
2. Now command PRINT=COMPINFO prints CPU features.
3. Improved printing of a radial distribution curves. The range of r's now determined from molecule terms. Also the experimental radial distribution curve now has more correct form. Added new keys FurRftom and FurRto to BASE field for management of calculated range of radial distribution curve.
4. Improved work with diatomic molecules.
5. Extraction intensity curves from scanned diffraction patterns has been improved.
6. Added automatic determination of symmetry elements and point group for molecules. See PRINT=SYMMETRY,mol_name command.
7. Now possible multiple RENUM commands in amplitudes fields.
8. New hybrid functional GEDINT+MOLMW possible.
9. SEARCH command now support all types of functionals.
10. Improved calculation of errors for dependent geometrical parameters.
11. New command GEDTERMS= now can be used for GED terms information input.
12. New type of parameter - geometrically inconsistent r_a distance.
13. New command for inputing quadratic force field of molecules from Gaussian-file archive area.
14. New command for inputing cubic force field of molecules from Gaussian-file archive area.
15. New command PRINT=MATRIXF2C,mol_name for printing quadratic force field.
16. New command PRINT=SHRINKF2C,mol_name for printing quadratic force field in Shrink-like format.
17. New command PRINT=F3CGAUSS,mol_name for printing cubic force field in Gaussian-like format.
18. Added new internal geometrical parameter to PRINT=ALLGEOM,all_name command - out-of-plane angles.
19. Speed of building of internal geometrical parameters tables for big molecules has been improved greatly.
20. Geometry of molecules can be introduced as a set of cartesian coordinates in some cases.
21. Now "-" sign can be typed near positively defined torsion angle in z-matrix body.
22. In BASE field new keys can be used for initial processing convergence control.
23. In field of diffraction image file startable values of sector center coordinates can be typed now.
24. New key FurDivGf, that turn on/off dividing sM(s) curves on maximal g-function before Fourier-transformation, has been added to BASE field.
25. New key FurDamp, that control damping of exponential function which used for multiplying on sM(s) curves before Fourier-transformation, has been added to BASE field.
26. The speed of minimization of GED-related functionals has been improved.
27. New command PRINT=ROTCONSTS prints experimental and theoretical rotational constants and some related information.

## [1.3.0 beta]

1. The output information on command PRINT=COMPINFO about accuracy of calculations has been corrected.
2. The errors hiperellipsoid now printed after command MINIMIZE.
3. Condition number now printed after each MINIMIZE job.
4. New important possibility to do a Robust-minimization has been added. See command ROBUSTM.
5. Leaking of memory was corrected at work of command IMAGE=INTSCAN.
6. Procedure of extraction of GED intensity curves from diffraction images especially for pictures with narrow rings (for example from polycrystals) and for distant area of usual pictures of gas samples has been improved. The quantity of iterations accepted by default has been increased up to 20.
7. Key IntExclBadPts is not necessary now and removed from field BASE.
8. Key WriteWeightsImg has been added to the BASE field for management of writing of a file with diffraction image points weights.
9. Now it is possible to change "on the fly" UNEX settings by means of repeated typing of command BASE in any place of the working file.
10. Atomic weights of the basic isotopes of elements has been refreshed using NIST data.
11. There is essentially new operating mode of command SEARCH, i.e. search of a global minimum of functional - method of Monte-Carlo. Details see in the documentation.
12. The possibility of restriction the time of command SEARCH work has been added. For this purpose the key SrchTime has been added to field BASE. Pay attention to its value by default.
13. Calculation of concentration of molecules (in case of mixture model) in command SEARCH has been corrected.
14. Now after work of command SEARCH the parameters of model automatically accept the best values found by command SEARCH.
15. The printing of some geometrical parameters after command PRINT=ALLGEOM and commands PRINT=BOND, PRINT=ANGLE, PRINT=TORSION has been corrected.
16. The possibility to print out a matrix of correlations between estimated points of GED intensity by command IMAGE=INTSCAN has been added. See key ImgPrintIntCorrs in field BASE.
17. More convenient printing of a matrix of correlations between estimated parameters by command MINIMIZE or ROBUSTM.
18. The algorithm of work of command STANDART has been improved.
19. Now errors of points of sector function estimated by command STANDART are printed.
20. By means of key StdPrintSecCorrs in field BASE it is possible to print out a matrix of correlations between estimated points of sector function by command STANDART.
21. Now by means of command AUTOGROUP=AMPLITUDES only those amplitudes grouped atoms of which do not contain hydrogen.
22. Crashing of the program during printing of theoretical and experimental sM(s) curves for standards has been corrected.

## [1.2.0 beta]

1. Added possibility to study molecular geometry using experimental rotational constants from any vibrational level.
2. Now molecule can have a set of isotopomers.
3. Added possibility to input rotational constants, their errors and corresponding corrections in molecular fields.
4. Added possibility to manual input of atomic masses in z-matrix field.
5. Added key (PrintMainInertXYZ) to BASE field that manage printing cartesian coordinates of all atoms to log.
6. And again changed syntax of the functional scanning command. Now, if used only GED data for scanning, one should use the command like this: SEARCH=SCAN,GEDINT,,,1-1
7. Improved strategy of combined method of minimization (LSQ + golden section).
8. Added possibility to choose minimization method with the MinMethod key.
9. Fixed non-critical bug: if molecules with GED dynamic model are present then it was not possible to input intensity curves before all potential curves will be typed.
10. Fixed scan of the R-factors by parameters of molecules with GED dynamic model.
11. Fixed memory leaks when orthogonal parameters are minimized.
12. To the table of estimated parameters, that printed after minimization, added previous values (before minimization) of all parameters.
13. More optimal usage of the RAM memory. Now UNEX use less memory, especially on jobs with molecules with GED dynamic model.
14. Fixed bug: for command SEARCH=SCAN UNEX didn't convert input values of angle limits to the radians.
15. Fixed not critical bug: after command SEARCH=SCAN UNEX didn't convert output values of angle parameters to the degrees.
16. Significantly improved usage of sector function in SBGL command.
17. Documentation (for the present in Russian) was improved and several test graphs added.

## [1.1.0 beta]

1. Big part of code was changed.
2. Dynamic model behavior was changed. Now concept of "dynamic model" is related to the specific molecule instead of whole system (like in prev. versions). As a result, it is now possible to make models of a various mixtures of dynamic and static molecules with different or identical topology (see tests). For the same reason the way of input of the information concerning of dynamic model has a little changed (see the documentation, examples, tests).
3. In connection with dynamic model input change for the commands PRINT=POTENTIAL and PLOT=POTENTIAL names of molecules are required.
4. Syntax of command MINIMIZE was a little bit changed (the type of minimization is required now). Now, for minimization on GED sM(s) it is necessary to use MINIMIZE=GEDINT, 1-1...
5. SMP-support is added. Now on multiprocessor computers minimization goes much more quickly.
6. The key CpuNum for the compulsory task of quantity of processors was added to the BASE field.
7. In connection with a works above new ways of R-factors minima searching (except for SCAN), SCAN command syntax was changed. Now general command SEARCH with corresponding parameters (see the documentation, examples, tests) is used.
8. Now each Scale-factor of all GED intensity curves for a variation should have unique number of group. Though by default the program itself sets different numbers of groups to Scale-factors, it is recommended to enter them manually, otherwise automatic numbers can depend on presence of other groups of parameters.
9. Added parameter ImgPrintIntR which supervises the intensity received on command IMAGE=INTSCAN depending on GED parameter s or from distance up to the center of a photographic plate will be printed.
10. Now for command PRINT=FURTERMS name of molecule is required.
11. Now there is also Linux version of the program.