[molpro-user] different basis functions for different nitrogen atoms

[Zork Zou]

Hi,
 
Thanks for your help. I found all the inputs are correct because the calculated energies are exactly the same and can be reproduced by other programs. The only problem is in the output file. It shows that cc-pVTZ is used for N1 but no 6-311G for N2, which made me puzzled.
 
 Using spherical harmonics
 
 Library entry O      S cc-pVDZ              selected for orbital group  1
 Library entry O      P cc-pVDZ              selected for orbital group  1
 Library entry O      D cc-pVDZ              selected for orbital group  1
 Library entry H      S cc-pVDZ              selected for orbital group  2
 Library entry H      P cc-pVDZ              selected for orbital group  2
 Library entry N1     S cc-pVTZ              selected for orbital group  3
 Library entry N1     P cc-pVTZ              selected for orbital group  3
 Library entry N1     D cc-pVTZ              selected for orbital group  3
 Library entry N1     F cc-pVTZ              selected for orbital group  3
 
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990
 
 Geometry written to block  1 of record 700
 
Thanks and best regards,
Wenli
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