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Alex Granovsky
gran@classic.chem.msu.su

do you mean stars in the orbital printout section?
This is not the bug but rather a standard feature of Fortran
formatted I/O. The number is too large to fit into allowed
decimal template, and so it simply cannot be printed. Instead,
Fortran I/O library prints stars to indicate this event.

This problem does not seem to have easy solution because if
we enlarge the number of printed decimal digits in the orbital
section, this can cause various compatibility issues with various
visualization programs, most likely even with ChemCraft itself.

Anyway, such a large orbital coefficients is the sign of severe
quasi-linear dependence of the basis set that generally should
be avoided by deleting some basis functions.

The orbitals in the punch file are always free of this problem,
as the scientific notation is used here for printout. You can try
to open punch file provided you find the program that can read
punch files and visualize orbitals.

Regards,
Alex Granovsky



On Mon Aug 23 '10 5:23pm, Vyacheslav wrote
------------------------------------------
>Hi,
>at use of rather big basic sets (VTZ2PD Valence Triple Zeta + Double Polar. + Diffuse on All Atoms) I have a regular bug in out files - asterisks instead of numbers:

>865  NA 24  S 238.717508*********** 277.694763-222.170188-251.890309

>281  NA  8  S -71.167100*********** 315.267777-807.471434  25.868236

>It is impossible to open in ChemCraft about a quarter of out files. The same is for ANO-RCC (even in the greater degree), etc.
>Please, make something.
>Thanks,

>         Vyacheslav

>PS. Last days the number of out files with asterisks has approach to 100%...