errors in the MOLDEN file generated by MRCC

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6 years 3 months ago #65 by wzou
Dear MRCC developers,

There are two errors in the MOLDEN file generated by MRCC. Here is the input I used:
# test
basis=cc-pVDZ
calc=scf
occ=3,0,0,0
mem=1GB

geom
B
H 1 r1

r1=1.2

1, If the occupation number is specified (occ=... in the above input), the occupation numbers of the occupied orbitals in the MOLDEN file are all zero.

2, the ordering of orbital coefficients of spherical d, f, and g functions is wrong (the ordering of Cartesian functions are correct).
Here are some coefficients of MO #11-15 taken from the above calculation where the d functions have large contributions, and compared with the results of Gaussian.
              11       12       13       14       15
              (sg)     (pi)     (pi)     (dlta)   (dlta)
   energy     0.80906  0.87116  0.87116  0.90397  0.90397
(MOLDEN by MRCC)
  10  d 0     0.00000  0.00000  0.00000  0.00000  1.00000
  11  d+1     0.00000  0.00000  0.93042  0.00000  0.00000
  12  d-1    -0.00000  0.00000  0.00000  1.00000  0.00000
  13  d+2     0.00000  0.93042  0.00000  0.00000  0.00000
  14  d-2    -0.61900  0.00000  0.00000  0.00000  0.00000
(by Gaussian)
  10  d 0     0.61900  0.00000  0.00000  0.00000  0.00000
  11  d+1     0.00000  0.93042  0.00000  0.00000  0.00000
  12  d-1     0.00000  0.00000  0.93042  0.00000  0.00000
  13  d+2     0.00000  0.00000  0.00000  1.00000  0.00000
  14  d-2     0.00000  0.00000  0.00000  0.00000  1.00000

Best regards,
Wenli

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6 years 3 months ago #70 by wzou
Dear developers,

The second error about spherical functions can be easily fixed. In the source code file integ.f, go to the line 5112, replace
               if(iang.ge.1) then
by
               if(iang.eq.1) then
and recompile the program.

Best regards,
Wenli
The following user(s) said Thank You: kallay

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6 years 3 months ago #71 by kallay
Dear Wenli,
Thank you very much for reporting this. We apologize for the errors, which have been fixed. A new program release will be available soon. For the meantime, you can simply fix the bugs as follows.
1) In file scf.f add the following lines to the end of subroutine occparser:
if(scftype.eq.1) then
do ii=1,nir
orbperir(ii+nir)=orbperir(ii)
enddo
endif
2) In file integ.f, in subroutine moldeninp replace line
if(iang.ge.1) then
with
if(iang.eq.1) then

Best regards,
Mihaly Kallay

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