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Thanks for your suggestions. I tried what you suggested with no success.
Thank you for looking into this.
I generated a structure for the water dime at the MP2/6-31+g** level of theory. I submitted this to MultiWFN v3.6 to analyze. While MultiWFN was processing the file I received the following messages:
Loading various information of the wavefunction
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Generating density matrix...
Generating overlap matrix...
OMP: Error #136: Cannot create thread.
OMP: System error #8: Not enough storage is available to process this command.
OMP: Error #178: Function GetExitCodeThread() failed:
OMP: System error #6: The handle is invalid.
This is such a small system at such a modest basis set that I am having trouble believing my computer does not have adequate memory or disk space to handle it. I regenerated the water dimer leaving out the set of diffuse functions, i.e. MP2/6-31g**. When I submitted that file to MultiWFN, I received the same error.
The name of my file is wdimer.gms - and I cannot switch to version 3.7 as I am on a school computer that is still running Windows 7, 32-bit. I can switch to my personal laptop but the bigger problem is why does a simple MP2 job cause such a problem with MultiWFN? Can anything be done to get it to run on v3.6?
Thanks
I have a structure that contains a hydrogen-chlorine bond. However the program fails to find one despite find the 3,-3 critical points for both the hydrogen and the chlorine. The interatomic distance is 1.37 angstroms making the lack of a bond critical point more of a software issue. While this lack of a BCP may be due to an unusual electron topology, I am unaware how to test for that.
Is there any help or insight to help me locate this elusive point?
Thanks.
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