Dear MRCC developers,
There are two errors in the MOLDEN file generated by MRCC. Here is the input I used:
Code:
# 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.
Code:
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
