BFI in stand-alone xmvb

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Slavko Radenkovic

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Nov 8, 2017, 6:44:50 AM11/8/17
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Dear Fuming,

I am doing some calculations in which we use a basis set which
is not available in the Preint program. For this reason, we first do
a vb calculation with the GAMESS-XMVB program to obtain x*.int
and INFO files, and then we use these files for further calculations
with the stand-alone xmvb program.

Now, we found a problem when we have a BFI section in xmi-file.
There is no problem in the GAMESS-XMVB calculation, but when 
we try to use the so obtained electron integrals in the stand-alone 
xmvb program there is a problem.

Please find attached the needed files for these two calculations.

I look forward to hearing from you soon.
Slavko

P.S.
I am working in Serbia, but I noticed that at the xmvb website
(http://www.xmvb.org/users-applications.html) there is no users
from Serbia. You might want to change that :)
alone_xmvb.tar.gz
GAMESS-XMVB.tar.gz

fmying

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Nov 17, 2017, 11:11:21 AM11/17/17
to slavko.radenkovic, xmvb-user
Dear Slavko,
Sorry for the delay.
We have received your mail and will check what happened.
I will inform you when we get some result.

Best regards,
Fuming Ying
 

Fuming Ying, Engineer
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry
Xiamen University
Tel: 86-592-2187396
Mob: (86)15260202135
 
应富鸣,工程师
福建省理论与计算化学重点实验室
厦门大学化学系
电话:86-592-2187396
移动:(86)15260202135
 
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应富鸣

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Nov 19, 2017, 8:17:08 AM11/19/17
to Slavko Radenkovic, XMVB User Mailing List
Dear Slavko,
I checked your files and find that there may be some inconsistency in your integral files.
The first line of your "x1e.int" shows the number of basis functions and number of electrons in your VB calculation.
You may find that there are 44 basis functions and 14 electrons for your calculation if you open the file.
On the other hand, file "INFO" suggests that there should be 48 basis functions (you may find it also in the first line).
Your problem should come from such inconsistency.
You'd better check your integrals first, then rerun your calculation.

Best regards,
Fuming Ying

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