ver. 5.0.7 not recognising Xe
Closed this issue · 2 comments
rdmpz commented
Dear zorkzou,
I am having a problem where molden2aim does not recognize Xe in my molden file. The molden file begins like this:
[Molden Format]
[Title]
acxe12
[Atoms] AU
ac 1 89 -.12029448356470E-01 0.30476999032274E+00 -.21259190877886E+00
xe 2 54 -.79773992204133E+00 0.65596717351131E+01 0.35530604684190E+01
xe 3 54 0.62053052742417E+00 0.65427510363090E+01 -.40340871887865E+01
xe 4 54 -.62002749265462E+01 0.40815761188483E+01 -.13823377528108E+01
xe 5 54 0.60838186436916E+01 0.42457935641787E+01 0.92200528872291E+00
xe 6 54 0.61757842726747E+01 -.34718275046404E+01 0.95705647748682E+00
xe 7 54 -.64490885320323E+00 -.59329760522434E+01 0.36083728037720E+01
xe 8 54 -.61083842161548E+01 -.36361679107900E+01 -.13474693549736E+01
xe 9 54 0.77336630488126E+00 -.59499085311553E+01 -.39787490910088E+01
xe 10 54 0.26378963237344E+01 0.36899022850519E+00 0.66495093007157E+01
xe 11 54 -.49479367044666E+01 0.26806036547439E+00 0.52150117063170E+01
xe 12 54 -.26623212659002E+01 0.24077778289548E+00 -.70747458334377E+01
xe 13 54 0.49237435470384E+01 0.34153410327845E+00 -.56403781306256E+01
and molden2aim returns:
This MOLDEN file was generated by TURBOMOLE
SUMMARY
Number of atoms: 1
Maximum angular momentum: 4
Number of primitive GTF shells: 48
Number of contracted GTF shells: 31
Number of primitive Cartesian functions: 238
Number of contracted Cartesian functions: 152
Number of primitive spherical functions: 186
Number of contracted spherical functions: 117
*** Wrong! nbasmo= 680, NCGTO= 152
There should be 13 atoms total, 12 of which are Xe. I have tried changing Xe to Ar and Kr in my molden file and molden2aim reads the number of atoms correctly. I have also used molden2aim many times with Turbomole generated molden files without issue so I think it is Xe-specific.
Best,
rdmpz
zorkzou commented
Dear rdmpz,
Thank you for reporting the bug, which has been fixed in the latest version.
Best regards,
zorkzou
…On 6/30/23, rdmpz ***@***.***> wrote:
Dear zorkzou,
I am having a problem where molden2aim does not recognize Xe in my molden
file. The molden file begins like this:
`[Molden Format]
[Title]
acxe12
[Atoms] AU
ac 1 89 -.12029448356470E-01 0.30476999032274E+00
-.21259190877886E+00
xe 2 54 -.79773992204133E+00 0.65596717351131E+01
0.35530604684190E+01
xe 3 54 0.62053052742417E+00 0.65427510363090E+01
-.40340871887865E+01
xe 4 54 -.62002749265462E+01 0.40815761188483E+01
-.13823377528108E+01
xe 5 54 0.60838186436916E+01 0.42457935641787E+01
0.92200528872291E+00
xe 6 54 0.61757842726747E+01 -.34718275046404E+01
0.95705647748682E+00
xe 7 54 -.64490885320323E+00 -.59329760522434E+01
0.36083728037720E+01
xe 8 54 -.61083842161548E+01 -.36361679107900E+01
-.13474693549736E+01
xe 9 54 0.77336630488126E+00 -.59499085311553E+01
-.39787490910088E+01
xe 10 54 0.26378963237344E+01 0.36899022850519E+00
0.66495093007157E+01
xe 11 54 -.49479367044666E+01 0.26806036547439E+00
0.52150117063170E+01
xe 12 54 -.26623212659002E+01 0.24077778289548E+00
-.70747458334377E+01
xe 13 54 0.49237435470384E+01 0.34153410327845E+00
-.56403781306256E+01`
and molden2aim returns:
` >>> This MOLDEN file was generated by TURBOMOLE
>>> SUMMARY
Number of atoms: 1
Maximum angular momentum: 4
Number of primitive GTF shells: 48
Number of contracted GTF shells: 31
Number of primitive Cartesian functions: 238
Number of contracted Cartesian functions: 152
Number of primitive spherical functions: 186
Number of contracted spherical functions: 117
*** Wrong! nbasmo= 680, NCGTO= 152`
There should be 13 atoms total, 12 of which are Xe. I have tried changing Xe
to Ar and Kr in my molden file and molden2aim reads the number of atoms
correctly. I have also used molden2aim many times with Turbomole generated
molden files without issue so I think it is Xe-specific.
Best,
rdmpz
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rdmpz commented
Dear zorkzou,
Thank you for the fast update, it works now!
Best,
rdmpz