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Engager
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Long way to the truth....
Finally i've found source of issues with input in earlier versions of utility. It took quite a bit of effort to understand problems with utility witch
various people have encountered. There was a big problem in microsoft software - more precisely in locale issues, problem was that different locales
use different symbols as separator for full and fractional parts of number. In Russia "," is used to separate full part of number from fractional so
if i ran program on my computer everything was just fine since i followed my locale numbering rules, but everyone from US has problems because
software conversion of "," raises a error due to different separator used in their locale ".". At first i though that that is the only problem but it
is not, and only then i switched my locale to US one i found that system interpret entered value "1,234" not as error but as 1234 since "," is used in
US locale to separate thousands, million and so on. Only after this i finally recognized in what exactly is the problem and was able to fix it. Thanks
to franklyn and Formatik for their help in support resolving this issue! I have to apologize for everyone who downloaded my utility and suffered from
input problems, even if this is not exactly my fault, but is fault of unpredicted behavior of programming language in US locale. Repaired version of
utility & source code on VB6 is attached to this message.
I convincingly ask any moderator who read this message to remove attached previous versions of my utility earlier in this
thread since i can't edit my message anymore and leave only last one attached to this message, so nobody else suffer confusion from this input locale
problems!
Attachment: Detonation Calculator Utility (Input issue bugs fixed).rar (47kB)
This file has been downloaded 1725 times
[Edited on 9-1-2010 by Engager]
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franklyn
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@ Engager
Your detonation calculating algorithm is outstanding ,
your coding solving the country convention of
numeric entry is even more remarkable.
Now it's universal !
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Engager
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In some post earlier in this topic i've promised to write about calculation of blast wave parameters and about action of blast wave against people and
buildings, it is now posted in this topic:
http://www.sciencemadness.org/talk/viewthread.php?tid=15150#pid=197153
I add this link here for convenience of people who wish to expand information from this topic with some details of blast wave calculation for any
actual explosion case.
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simply RED
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About the quantum calculations.
PM3 and AM1 give good starting geometries whan calculating organic molecules (saturated, unsaturated, amines, alcohols, carb. acids etc). Anyway,
those methods give tremendously wrong geometries when calculating nitramines. They underestimate the N-NO2 n-pi conjugation and instead of planar or
close to planar (depending on other interferences) geometry of the system (as all X-ray data and high level calculations show) they give trigonal
pyramide like ammonia.
And yes, the starting geometry should be the closest possible to the one that the method will give as a result, or you have to wait loooong time the
geom opt to converge.
I recommend direct HF or B3LYP geometry optimization (from X-ray data or AM1, PM3 start) with 6-31G (DZVP) basis set. And then recalculate (again geom
opt, not just single point) with at least with 6-311+G* (TZVP). If you have computational resources I recommend direct MP2 or better (faster) RI-MP2
geometry optimization all in the RAM. Direct MP2 geom opt with 4 processors sometimes tend to converge faster than even B3LYP on 8 processors, because
the DFT opt modules (both GGA and Hybrid) sometimes has the bad tendency to oscillate the energy at the end of the optimization - especially with the
Gaussian program. MP2 gives 90% of the correlation energy when calculating ground states of the molecules, this gives you 95+% correct results for
energies or geometries! MP2 is not the best for excited states or transition states, MP4, CCSD or MCSCF(SD) work for these cases. Some say TDDFT works
also, but I've never tried...
For the enthalpy of detonation calculations you need BSSE, ZPE and temperature corrections (vibrational, rotational and translational temp corrections
to the energy) in order to get good results.
Serious calculations can not be done on single processor. Anyway, modern multicore PC processors with very good cooling and AT LEAST 16GB RAM provide
good perspectives for the amateour quantum chemist.
It would be good if the forum has its own "super" computer with lets say 8 or 16 cores and 32 GB RAM. Then we could log in there and do energetic
materials calculations. Because even if you have access to academic supercomputer you can not do energetic materials calculations there or you will be
expelled from the institution.
Mods? Spare money from donations?
[Edited on 5-1-2011 by simply RED]
When logic and proportion have fallen sloppy dead...
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DubaiAmateurRocketry
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Does any one know what shall I do when I see this ?
I downloaded the file and when i tried to open the calculator this appears. I know almost nothing in this field.
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Dornier 335A
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His calculator doesn't seem to work on Windows 7. It does work on Windows XP however.
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VladimirLem
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I have the same problem 
(Windows 7 here)
Does anyone know how to fix that?
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Dornier 335A
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I have tried to run it in compatibility mode in every way. The problem must be that he compiled it on Windows XP and it requires that DLL to work
correctly.
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VladimirLem
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well...can anyone upload that file?
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franklyn
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Download the msstdfmt.dll. here => www.dllrepair.com/dll/dll-files/msstdfmt.dll
or here => www.dlldump.com/dllfiles/M/MSSTDFMT.DLL
When the window prompting the destination appears , copy and paste this in
If you have a 32 bit version of Windows 7, send the file to => C:\WINDOWS\system32 ,
this puts it into the System32 folder of Windows
or
for the 64 bit version of of Windows 7, send the file to => C:\WINDOWS\SysWOW64 ,
this puts it into the SysWOW64 folder of Windows
Now you need to register the file into the operating system's registry hive as follows.
Click Start at the lower left on your desktop for the Start menu.
Go to Accessories and locate the Command Prompt.
Right click on the icon for the Command Prompt and select Run as Administrator.
When you see the black console window , copy and paste the following command ,
for 32 bit Windows 7 users => C:\WINDOWS\system32\regsvr32.exe Msstdfmt.dll
and for 64 bit Windows 7 users => C:\WINDOWS\SysWOW64\regsvr32.exe Msstdfmt.dll
then hit the enter key on your keyboard
Done
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DubaiAmateurRocketry
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Thanks for the guide franklyn!!! however .... Ops... and I still can not open the detonation calculator.
[Edited on 27-1-2014 by DubaiAmateurRocketry]
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franklyn
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You definitely have registry errors
So do as it says , Google " error 0x8002801c "
Some selections
• The file is different but the solution is the same
www.bharathtech.com/2010/04/registering-ocx-control-in-windo...
www.youtube.com/watch?v=jWiBkU9soRU
• www.cryer.co.uk/brian/windows/troubleshooting/nt4_dllregiste...
• Try running some of the registry fixer programs offered.
Windows RepairAll In One _
www.bleepingcomputer.com/download/windows-repair-all-in-one-...
Glary Registry Repair _
www.snapfiles.com/downloads/gregrepair/dlgregrepair.html
Reimage Repair _
www.reimageplus.com/lp/sys/index.php
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VladimirLem
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C:\WINDOWS\system32\regsvr32.exe Msstdfmt.dll
C:\WINDOWS\SysWOW64\regsvr32.exe Msstdfmt.dll
didnt worked at me neither....BUT then...i just run the commant program with the administration and it works 
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