XMVB User Mailing List

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Qiuran Wang, 应富鸣4

8/27/20

Can't open file .xmi error

Dear Fuming, I was able to solve the above problem using ifort (ver. 17) as the compiler instead of

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Can't open file .xmi error

Dear Fuming, I was able to solve the above problem using ifort (ver. 17) as the compiler instead of

8/27/20

Lily Ireton, … 应富鸣8

8/14/20

Issues connecting GAMESS and XMVB

Dear Qiuran, It may not be enough just add the option when linking GAMESS. You need to recompile

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Issues connecting GAMESS and XMVB

Dear Qiuran, It may not be enough just add the option when linking GAMESS. You need to recompile

8/14/20

4/13/20

Insufficien virtual memory error

Dear Fuming, I have an XMVB calculation which crashes with the error "Insufficient virtual

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Insufficien virtual memory error

Dear Fuming, I have an XMVB calculation which crashes with the error "Insufficient virtual

4/13/20

Lily Ireton, 应富鸣10

3/9/20

Segmentation Fault Issuses with Larger organic systems

Dear Lily, The version of my libc is also 2.17: glibc-2.17-292.el7.x86_64 This is really wierd.

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Segmentation Fault Issuses with Larger organic systems

Dear Lily, The version of my libc is also 2.17: glibc-2.17-292.el7.x86_64 This is really wierd.

3/9/20

10/14/19

Issues with the preint files for stand-alone XMVB

I am just starting to use XMVB on Ubuntu 19.04. To learn the software, I have been using the 2017

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Issues with the preint files for stand-alone XMVB

I am just starting to use XMVB on Ubuntu 19.04. To learn the software, I have been using the 2017

10/14/19

10/9/19

VBSCF iterations don't begin using Gamess with XMVB

Hi, I would like to know which process(es) happen in order to start the VBSCF iterations. I ask this

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VBSCF iterations don't begin using Gamess with XMVB

Hi, I would like to know which process(es) happen in order to start the VBSCF iterations. I ask this

10/9/19

Oscar Ac, 应富鸣3

9/3/19

How to define fragments when studying Mn-Mn bond in Mn2(CO)10?

OK. Oscar Ac <o.aguil...@gmail.com> 于2019年8月13日周二下午11:26写道： Dear Fuming Ying, I would

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How to define fragments when studying Mn-Mn bond in Mn2(CO)10?

OK. Oscar Ac <o.aguil...@gmail.com> 于2019年8月13日周二下午11:26写道： Dear Fuming Ying, I would

9/3/19

5/17/19

VB orbitals in $ORB and $GUS sections of the inputs in transition metals

Hello, I want to run a L-VBSCF calculation of the Mn-Mn bond in Mn2(CO)10 but cannot find a Lewis

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VB orbitals in $ORB and $GUS sections of the inputs in transition metals

Hello, I want to run a L-VBSCF calculation of the Mn-Mn bond in Mn2(CO)10 but cannot find a Lewis

5/17/19

2/7/19

VB calculations for small radicals

Hi, I'd like to know how to correctly build an input for a radical calculation. I manage to

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VB calculations for small radicals

Hi, I'd like to know how to correctly build an input for a radical calculation. I manage to

2/7/19

12/17/18

Doubt about hybridization and choice of fragments for water molecule.

Hi, I've been trying to understand by myself how the XMVB program works, since it's crucial

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Doubt about hybridization and choice of fragments for water molecule.

Hi, I've been trying to understand by myself how the XMVB program works, since it's crucial

12/17/18

JORGE RICARDO QUINTERO SAUMETH

7/27/18

Gamess-US version and libgamess-xmvb.a

Hello everyone, Which version of gamess-US works correctly with the libgamess-xmvb.a file. I tried to

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Gamess-US version and libgamess-xmvb.a

Hello everyone, Which version of gamess-US works correctly with the libgamess-xmvb.a file. I tried to

7/27/18

Rubén Laplaza, 应富鸣2

5/7/18

Visualize VB orbitals with moldendat

Dear Ruben, Sorry for the trouble. It seems that there is a bug in moldendat. The bug has been fixed

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Visualize VB orbitals with moldendat

Dear Ruben, Sorry for the trouble. It seems that there is a bug in moldendat. The bug has been fixed

5/7/18

Slavko Radenkovic, 应富鸣3

4/27/18

VBPT2 calculations

Dear Slavko, Sorry for the delay. I just tested your calculations and I think the reason maybe that

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VBPT2 calculations

Dear Slavko, Sorry for the delay. I just tested your calculations and I think the reason maybe that

4/27/18

Stephane Humbel

4/12/18

VALBO conference in Marseille (France) June 24th- June 29th

Dear all, This mail is to inform you about the VALBO congres will be in Marseille (France) from

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VALBO conference in Marseille (France) June 24th- June 29th

Dear all, This mail is to inform you about the VALBO congres will be in Marseille (France) from

4/12/18

zhangx...@gmail.com, 应富鸣3

4/10/18

Covalent/Ionic Character of Polar HF bond

Dear fuming, Very thanks for the helpful comments! Regards On Wednesday, 4 April 2018 03:11:18 UTC+2,

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Covalent/Ionic Character of Polar HF bond

Dear fuming, Very thanks for the helpful comments! Regards On Wednesday, 4 April 2018 03:11:18 UTC+2,

4/10/18

Amol Patil, Wu Wei2

1/5/18

VBT helps pave the way to ionicity determination

Congratulation on publishing paper using VB theory! Wei On Friday, January 5, 2018 at 12:40:51 AM UTC

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VBT helps pave the way to ionicity determination

Congratulation on publishing paper using VB theory! Wei On Friday, January 5, 2018 at 12:40:51 AM UTC

1/5/18

Slavko Radenkovic, 应富鸣3

11/19/17

BFI in stand-alone xmvb

Dear Slavko, I checked your files and find that there may be some inconsistency in your integral

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BFI in stand-alone xmvb

Dear Slavko, I checked your files and find that there may be some inconsistency in your integral

11/19/17

7/19/17

XMVB 3.0 is released!

Dear all, We are pleased to announce that XMVB is now updated to Version 3.0. The user manual is also

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XMVB 3.0 is released!

Dear all, We are pleased to announce that XMVB is now updated to Version 3.0. The user manual is also

7/19/17

9/22/16

May the god give power to the people of Xiamen to rise back again above all like a phoenix.

Damages caused by "Meranti" at Xiamen University and the City were really shocking and

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May the god give power to the people of Xiamen to rise back again above all like a phoenix.

Damages caused by "Meranti" at Xiamen University and the City were really shocking and

9/22/16

Slavko Radenkovic

4/20/16

problem with VBP2 calculations

Dear Fuming, I am Slavko Radenkovic and I am working on a project with Prof. Braida. We want to

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problem with VBP2 calculations

Dear Fuming, I am Slavko Radenkovic and I am working on a project with Prof. Braida. We want to

4/20/16

2/18/16

The C2 molecule: definitely a quadruple bond! ;-)

Dear colleagues, You are probably all aware of the ongoing controversy about the C2 molecule, that

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The C2 molecule: definitely a quadruple bond! ;-)

Dear colleagues, You are probably all aware of the ongoing controversy about the C2 molecule, that

2/18/16

Itay Karach, fmying4

12/2/15

Problems with VBPT2 energetics

Dear Itay, I tested your calculations and found that the old version result is the same as GAMESS-

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Problems with VBPT2 energetics

Dear Itay, I tested your calculations and found that the old version result is the same as GAMESS-

12/2/15

julien racine, fmying2

11/23/15

Dear Julien, We haven't tried it yet. XMVB may not support CUBE generation yet. We hope we may

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Dear Julien, We haven't tried it yet. XMVB may not support CUBE generation yet. We hope we may

11/23/15

etai....@mail.huji.ac.il

11/11/15

Problems with VBPT2 energetics

Fuming hello, We have recently encountered the following problem: VBPT2 results (energies) using two

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Problems with VBPT2 energetics

Fuming hello, We have recently encountered the following problem: VBPT2 results (energies) using two

11/11/15

David Danovich, 应富鸣2

9/26/15

Different results were obtained with different iscf

Dear David, If you check the SCF iterations with 2 different ISCF options, you may find that the

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Different results were obtained with different iscf

Dear David, If you check the SCF iterations with 2 different ISCF options, you may find that the

9/26/15

Amol Patil, fmying3

9/25/15

Preint Utility fails to converge calculations with Ammonium Chloride monomer as well as dimer.

Dear sir, I would like to get the object file of the module version. I request you to kindly forward

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Preint Utility fails to converge calculations with Ammonium Chloride monomer as well as dimer.

Dear sir, I would like to get the object file of the module version. I request you to kindly forward

9/25/15

Amol Patil, 应富鸣2

8/21/15

XMVB Graphical User Interface.

Dear Amol, I'm sorry that it's still not ready yet. There are still some bugs to fix. But we

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XMVB Graphical User Interface.

Dear Amol, I'm sorry that it's still not ready yet. There are still some bugs to fix. But we

8/21/15

Amol Patil, 应富鸣5

7/28/15

SCF Not Converged !! Any sugestions ?

Thanks for the kind help ! On Wednesday, 22 July 2015 12:02:27 UTC+5:30, 应富鸣 wrote: Dear Amol, I

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SCF Not Converged !! Any sugestions ?

Thanks for the kind help ! On Wednesday, 22 July 2015 12:02:27 UTC+5:30, 应富鸣 wrote: Dear Amol, I

7/28/15

julien racine, 应富鸣2

7/26/15

<x**2> diffuseness

Dear Julien, <x**2> is the expectation value of x**2 quadruple. It was actually obtained by a

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<x**2> diffuseness

Dear Julien, <x**2> is the expectation value of x**2 quadruple. It was actually obtained by a

7/26/15

7/6/15

Tutorial in the second VB workshop uploaded to the XMVB website

Dear all XMVB users, The Tutorial used in 2nd VB workshop has been uploaded to the XMVB website,

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Tutorial in the second VB workshop uploaded to the XMVB website

Dear all XMVB users, The Tutorial used in 2nd VB workshop has been uploaded to the XMVB website,

7/6/15

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