cube file

[julien racine]

Hello xmvb users,

I would like to know the information of den file generated by DEN keyword in ctrl section. How can I use den file to generate a cube file ? How can I know the grid size, loop information on x axis, y axis, z axis… Should I use "density matrix of VB basis" section to transform on cube file format ?

Thank you very much, 

Best regards, Julien.

[fmying]

Dear Julien,

We haven't tried it yet.

XMVB may not support CUBE generation yet.

We hope we may have a try and maybe make it supported by XMVB.

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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