Problem with importing from Psi4 .fchk

kazufumi · March 3, 2019, 3:09am

I don’t know whether this is a bug with Avogadro or Psi4 generate a wrong fchk format.
I can’t compare it with Gaussian fchk because I don’t have it.

Environment Information

Avogadro version: 1.2.0
Operating system and version:macOS 10.14（18A391）

Expected Behavior

Rendering Orbitals works well
The fchk file on this site works well in my Environment.
http://www.lct.jussieu.fr/manuels/Gaussian98/show/mogvcm001.htm

Actual Behavior

Avogadro only displays the molecule but doesn’t show orbital nor orbital energy.

Steps to Reproduce

This is the fchk file of CH4 from Psi4

github.com

Mishima-syk/psikit/blob/351b93b635a67c9535cab7cb6a8a00ffed4327b2/examples/fchk/ch4.fchk

Generated by Psi4
     FORCE                           SCF                       6-31G**
Number of atoms                            I                5
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               10
Number of alpha electrons                  I                5
Number of beta electrons                   I                5
Number of basis functions                  I               35
Number of independent functions            I               35
Atomic numbers                             I   N=           5
           6           1           1           1           1
Nuclear charges                            R   N=           5
  6.00000000e+00  1.00000000e+00  1.00000000e+00  1.00000000e+00  1.00000000e+00
Current cartesian coordinates              R   N=          15
 -4.23982907e-09 -1.61349987e-08 -1.37037682e-10 -1.25425320e+00  1.61115075e+00
 -1.57725898e-01 -7.54340811e-01 -1.56154067e+00 -1.08921800e+00  1.58018767e-01
 -5.52220258e-01  1.96568516e+00  1.85057530e+00  5.02610379e-01 -7.18741263e-01
Integer atomic weights                     I   N=           5
          12           1           1           1           1

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