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Vyacheslav
kreme_vg@chemy.kolasc.net.ru

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On Tue Aug 24 '10 6:00pm, Alex Granovsky wrote
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>Hi,

>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
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>>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%...