Visualize VB orbitals with moldendat
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Rubén Laplaza
May 7, 2018, 9:36:23 AM5/7/18
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Hello everyone, and thank you for allowing me into this mailing list.
I would like to know the correct usage of the moldendat.exe utility. I am currently trying to visualize the Valence Bond orbitals from a calculation. I keep getting an error and I thought some of the experts here could teach me how to do it properly. I try to use the generated xdat file and a Gaussian09 fchk file of the same molecule with the same basis set (cc-pvtz), like this:
moldendat.exe molecule.fchk molecule.xdat > molecule_new.fchk
But I get an error and the new file is not properly generated:
forrtl: severe (59): list-directed I/O syntax error, unit 7
Both the G09 and the XMVB calculations are properly converged. The new fchk file is generated until the line:
Alpha MO coefficients R N= 20736
Then the error stops the program. I would love to see the orbitals to have a better understanding! Specially the difference between VBSCF and BOVB orbitals! Or, if there is another way to visualize the orbitals, I would like to know.
Thank you all in advance!
R. Laplaza
I would like to know the correct usage of the moldendat.exe utility. I am currently trying to visualize the Valence Bond orbitals from a calculation. I keep getting an error and I thought some of the experts here could teach me how to do it properly. I try to use the generated xdat file and a Gaussian09 fchk file of the same molecule with the same basis set (cc-pvtz), like this:
moldendat.exe molecule.fchk molecule.xdat > molecule_new.fchk
But I get an error and the new file is not properly generated:
forrtl: severe (59): list-directed I/O syntax error, unit 7
Both the G09 and the XMVB calculations are properly converged. The new fchk file is generated until the line:
Alpha MO coefficients R N= 20736
Then the error stops the program. I would love to see the orbitals to have a better understanding! Specially the difference between VBSCF and BOVB orbitals! Or, if there is another way to visualize the orbitals, I would like to know.
Thank you all in advance!
R. Laplaza
应富鸣
May 7, 2018, 10:26:41 AM5/7/18
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Dear Ruben,
在 2018年5月7日星期一 UTC+8下午9:36:23，Rubén Laplaza写道：
Sorry for the trouble.
It seems that there is a bug in moldendat.
The bug has been fixed and should work fine now.
You may ask Benoit to update the package.
Best regards,
在 2018年5月7日星期一 UTC+8下午9:36:23，Rubén Laplaza写道：
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