Hi,
I learnt from
http://www.turbo-forum.com/index.php?topic=395.msg1078#msg1078how to get the ordering of the SAO. For g orbitals, the output is quite strange:
[...]
49 49 1 o 1 g 1.000000
50 50 1 o 1 gx 1.000000
51 51 1 o 1 gy 1.000000
52 52 1 o 1 gz 1.000000
53 53 1 o 1 g0 1.000000
54 54 1 o 1 g1a 1.000000
55 55 1 o 1 g1b 1.000000
56 56 1 o 1 g2a 1.000000
57 57 1 o 1 g2b 1.000000
[...]
g0 = (3xxxx+3yyyy+8zzzz+6xxyy-24xxzz-24yyzz)/sqrt(6720)
g1a = (-3xxxz+4xzzz-3xyyz)/sqrt(168)
g1b = (-3yyyz+4yzzz-3xxyz)/sqrt(168)
g2a = (-xxxy-xyyy+6xyzz)/sqrt(84)
g2b = (xxxx-yyyy-6xxzz+6yyzz)/sqrt(336)
g3a = (xxxz-3xyyz)/sqrt(24)
g3b = (yyyz-3xxyz)/sqrt(24)
g4a = (xxxy-xyyy)/sqrt(12)
g4b = (xxxx+yyyy-6xxyy)/sqrt(192)
I could start guessing (gx=g3a?), but I figured it's better to ask.
Best regards,
Sergio Losilla