Problems with VBPT2 energetics

[Itay Karach]

Hello Fuming,
I am Itay, student from Avital Shurki's lab.
We have encountered a problem with VBPT2 calculations:
When we use two different versions of XMVB we get very different results (energies). 70 kcal/mol difference.

When using the old version of XMVB (2.0 from Jan 2015) we get different energy than the energy we get from the new version (2.1 from Sep 2015).
For example, the difference for the system OH- + CH3F in the reactant state is 70(!) kcal/mol. Although, xmi, gus and integrals files are identical.

example files are attached.

We will be happy to know which of the versions is correct.

Thank you,
Itay Karach,
from Avital Shurki's lab.

[fmying]

Dear Itay,

Could you send me ALL input files including MO calculation and VBSCF input files so that we can test it completely?

Best regards,

---

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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[Etai Karach]

all input files attached.

MO calculations run on GAMESS.

[fmying]

Dear Itay,

I tested your calculations and found that the old version result is the same as GAMESS-XMVB.

If you can get the latest version of XMVB 2.1 ( I think Avital may help you), the result is also the same as old version.

I think there was a bug in the new version and has been fixed now.

I'm sorry for the bugs there and the inconvenience.