[molpro-user] basis keywords in CCSD(T)-F12

[Peterson, Kirk]

Dear Changjian,

this seems to be a bug in the part of the code that automatically attempts to assign fitting basis sets based on the chosen orbital set. There certainly shouldn’t be any difference between these two calculations.  I’ll file a bug report….

thanks,

-Kirk

On Oct 21, 2016, at 10:39 AM, Changjian Xie <xcjscu at gmail.com<mailto:xcjscu at gmail.com>> wrote:

Dear All:
I encountered a problem with the basis keywords 'VQZ-F12' and 'CC-PVQZ-F12', which can produce a small energy difference in CCSD(T)-F12 calculations. For example, an input is:

geomtype=xyz
  geometry={
 1
 atom Cl
  Cl   0.0 0.0 0.0
 }

 basis=VQZ-F12
 hf;
 uccsd(t)-F12

the energy in output is :

    UCCSD(T)-F12        HF-SCF
   -459.70434359   -459.48381187

If the input is:

  geomtype=xyz
  geometry={
 1
 atom Cl
  Cl   0.0 0.0 0.0
 }

 basis=CC-PVQZ-F12
 hf;
 uccsd(t)-F12

then the energy is :
    UCCSD(T)-F12        HF-SCF
   -459.70434457   -459.48381187

So, the difference for 'VQZ-F12' and 'CC-PVQZ-F12' is 0.00000098 a.u. (0.215 cm-1). Actually 'VQZ-F12' is just the abbreviation for 'CC-PVQZ-F12', but I found the difference in output files is

<  Basis set CC-PVQZ/JKFIT generated.      Number of basis functions:   148         ------- in 'VQZ-F12' output
---
>  Basis set AUG-CC-PVQZ/JKFIT generated.  Number of basis functions:   184      ------- in 'CC-PVQZ-F12' output

So the difference basis sets are generated for 'VQZ-F12' and 'CC-PVQZ-F12', does this make sense or something incorrect in my input files?

Thanks in advance!

Best regards,
Changjian Xie



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