# errors in the MOLDEN file generated by MRCC

6 years 3 months ago #65
by wzou

*errors in the MOLDEN file generated by MRCC*was created by

*wzou*

Dear MRCC developers,

There are two errors in the MOLDEN file generated by MRCC. Here is the input I used:

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.

Best regards,

Wenli

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

Replied by

*wzou*on topic*errors in the MOLDEN file generated by MRCC*
Dear developers,

The second error about spherical functions can be easily fixed. In the source code file integ.f, go to the line 5112, replacebyand recompile the program.

Best regards,

Wenli

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`

` if(iang.eq.1) then`

Best regards,

Wenli

The following user(s) said Thank You: kallay

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6 years 3 months ago #71
by kallay

Best regards,

Mihaly Kallay

Replied by

*kallay*on topic*errors in the MOLDEN file generated by MRCC*
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

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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