Difficulties uploading basis sets to the BSE

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Just Got Here
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Posts 3
Hi all,

I am having quite a lot of difficulty trying to modify one of the basis sets on the BSE webpage. I want to modify the MINIS-BSIP1 basis set/ECP combination because the O pseudo is wrong (what should be a p-block is currently an s-block). In step 2, I select "modify/correct basis set", then fill the name, format, file, and all the other fields. When I click "next" the website becomes stuck, and after a while it times out with this error message:

Horrible Exception: java.lang.reflect.InvocationTargetException at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method) at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:39) at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:25) at java.lang.reflect.Method.invoke(Method.java:324) at org.apache.turbine.util.velocity.VelocityActionEvent.executeEvents(VelocityActionEvent.java:166) at
[... snip ...]
org.apache.jk.common.SocketConnection.runIt(ChannelSocket.java:866) at org.apache.tomcat.util.threads.ThreadPool$ControlRunnable.run(ThreadPool.java:683) at java.lang.Thread.run(Thread.java:534) Caused by: java.lang.OutOfMemoryError

This has been happening for the past few months. I just need to change the oxygen in MINIS-BSIP from what it currently is to:

ECP
O nelec 0
O ul
2 0.0800000000 -0.0034102133
2 0.1000000000 0.0063209487
2 1.0000000000 -0.7013079751
2 2.0000000000 0.6566723539
O S
O P
2 0.2600000000 0.0653162389
END

Thanks!

Forum Vet
Threads 9
Posts 1498
Alberto
I can introduce the correct data.
However, I don't see any coefficient and exponent in your previous post after the line "O S" ... is there anything that needs to be added there?
Thanks, Edo

Just Got Here
Threads 1
Posts 3
Hi Edoardo,

The s-ul block is empty - there should be no terms in it. But it needs to be skipped because the 0.26/0.065316 term is of p-ul type.

Thanks --

Forum Vet
Threads 9
Posts 1498
Need dummy line for O s
Alberto
This should be the way to enter an empty s-ul block, i.e. by adding a line with zero coefficient.
I have just entered this modification into BSE.
Let me know if this is what you intended to do.
Is the same modification required for all the elements?
O nelec 0
O ul
2 0.0800000000 -0.0034102133
2 0.1000000000 0.0063209487
2 1.0000000000 -0.7013079751
2 2.0000000000 0.6566723539
O S
2 1.         0.
O P
2 0.2600000000 0.0653162389

Just Got Here
Threads 1
Posts 3
That works - just on the oxygen. I just verified I get the same energies as with my original BSIP on my test systems for all elements. Thanks!
Edited On 4:36:48 PM PDT - Fri, Nov 3rd 2017 by Aoterodelaroza


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