Hi all,

Q-Chem manual says that default purecart is 1111.

I ran these four tests with CH4:

- Running a calculation with
**6-31G*** with**purecart 1111**explicitly in $rem gives**22**basis functions (as expected). - Running a calculation with
**6-31G*** with**no purecart keyword**(default purecart) gives**23**basis functions (and 23 MOs, so not a simple printing error). Must be using 6d functions instead of 5d? - Running a calculation with
**cc-pVDZ**with purecart 1111 explicitly in $rem gives**34**basis functions (as expected). - Running a calculation with
**cc-pVDZ**with**no purecart keyword**(default purecart) also gives**34**basis functions.

Conclusion: default purecart is 1111 for Dunning, but 2222 for Pople? Or some other weird thing going on? Any help appreciated!

The four inputs I used are below:

Coordinates:

$molecule

0 1

C 0.0000000 0.0000000 0.0000000

H 1.1094008 0.0000005 -0.0000021

H -0.3697982 0.0206895 1.0457492

H -0.3698007 -0.9159899 -0.5049556

H -0.3698018 0.8952997 -0.5407914

$end

Pople with purecart 1111:

$rem

BASIS = 6-31G*

PURECART = 1111

GUI = 2

METHOD = HF

PRINT_GENERAL_BASIS = true

$end

Pople with default purecart:

$rem

BASIS = 6-31G*

GUI = 2

METHOD = HF

PRINT_GENERAL_BASIS = true

$end

Dunning with purecart 1111:

$rem

BASIS = cc-pVDZ

PURECART = 1111

GUI = 2

METHOD = HF

PRINT_GENERAL_BASIS = true

$end

Dunning with default purecart:

$rem

BASIS = cc-pVDZ

GUI = 2

METHOD = HF

PRINT_GENERAL_BASIS = true

$end