Basis SETS

Basis sets AVAILABLE

The following basis sets are currently available for the default pyscf interface

The following orbital basis sets are available with the keyword as follows :

ano
anorcc
anoroosdz
anoroostz
roosdz
roostz
ccpvdz
ccpvtz
ccpvqz
ccpv5z
augccpvdz
augccpvtz
augccpvqz
augccpv5z
ccpvdzdk
ccpvtzdk
ccpvqzdk
ccpv5zdk
ccpvdzdkh
ccpvtzdkh
ccpvqzdkh
ccpv5zdkh
augccpvdzdk
augccpvtzdk
augccpvqzdk
augccpv5zdk
augccpvdzdkh
augccpvtzdkh
augccpvqzdkh
augccpv5zdkh
ccpvdzri
ccpvtzri
ccpvqzri
ccpv5zri
augccpvdzri
augccpvdzpri
augccpvqzri
augccpvtzri
ccpvtzdk3
ccpvqzdk3
augccpvtzdk3
augccpvqzdk3
dyalldz
dyallqz
dyalltz
faegredz
iglo
iglo3
321++g
321++g*
321++gs
321g
321g*
321gs
431g
631++g
631++g*
631++gs
631++g**
631++gss
631+g
631+g*
631+gs
631+g**
631+gss
6311++g
6311++g*
6311++gs
6311++g**
6311++gss
6311+g
6311+g*
6311+gs
6311+g**
6311+gss
6311g
6311g*
6311gs
6311g**
6311gss
631g
631g*
631gs
631g**
631gss
sto3g
sto6g
minao
dz
dzpdunning
dzvp
dzvp2
dzp
tzp
qzp
adzp
atzp
aqzp
dzpdk
tzpdk
qzpdk
dzpdkh
tzpdkh
qzpdkh
def2svp
def2svpd
def2tzvpd
def2tzvppd
def2tzvpp
def2tzvp
def2qzvpd
def2qzvppd
def2qzvpp
def2qzvp
def2svpri
def2svpdri
def2tzvpri
def2tzvpdri
def2tzvppri
def2tzvppdri
def2qzvpri
def2qzvppri
def2qzvppdri
tzv
weigend
weigend+etb
weigendcfit
weigendjfit
demon
demoncfit
ahlrichs
ahlrichscfit
ccpvtzfit
ccpvdzfit
ccpwcvtzmp2fit
ccpvqzmp2fit
ccpv5zmp2fit
augccpwcvtzmp2fit
augccpvqzmp2fit
augccpv5zmp2fit
ccpcvdz
ccpcvtz
ccpcvqz
ccpcv5z
ccpcv6z
ccpwcvdz
ccpwcvtz
ccpwcvqz
ccpwcv5z
ccpwcvdzdk
ccpwcvtzdk
ccpwcvqzdk
ccpwcv5zdk
ccpwcvtzdk3
ccpwcvqzdk3
augccpwcvdz
augccpwcvtz
augccpwcvqz
augccpwcv5z
augccpwcvtzdk
augccpwcvqzdk
augccpwcv5zdk
augccpwcvtzdk3
augccpwcvqzdk3
dgaussa1cfit
dgaussa1xfit
dgaussa2cfit
dgaussa2xfit
ccpvdzpp
ccpvtzpp
ccpvqzpp
ccpv5zpp
crenbl
crenbs
lanl2dz
lanl2tz
lanl08
sbkjc
stuttgart
stuttgartdz
stuttgartrlc
stuttgartrsc
stuttgartrsc_mdf
ccpwcvdzpp
ccpwcvtzpp
ccpwcvqzpp
ccpwcv5zpp
ccpvdzppnr
ccpvtzppnr
augccpvdzpp
augccpvtzpp
augccpvqzpp
augccpv5zpp
pc0
pc1
pc2
pc3
pc4
augpc0
augpc1
augpc2
augpc3
augpc4
pcseg0
pcseg1
pcseg2
pcseg3
pcseg4
augpcseg0
augpcseg1
augpcseg2
augpcseg3
augpcseg4
sarcdkh
bfdvdz
bfdvtz
bfdvqz
bfdv5z
bfd
bfdpp
ccpcvdzf12optri
ccpcvtzf12optri
ccpcvqzf12optri
ccpvdzf12optri
ccpvtzf12optri
ccpvqzf12optri
ccpv5zf12
ccpvdzf12rev2
ccpvtzf12rev2
ccpvqzf12rev2
ccpv5zf12rev2
ccpvdzf12nz
ccpvtzf12nz
ccpvqzf12nz
augccpvdzoptri
augccpvtzoptri
augccpvqzoptri
augccpv5zoptri
pobtzvp
pobtzvpp
crystalccpvdz
ccecp
ccecpccpvdz
ccecpccpvtz
ccecpccpvqz
ccecpccpv5z
ccecpccpv6z
ccecpaugccpvdz
ccecpaugccpvtz
ccecpaugccpvqz
ccecpaugccpv5z
ccecpaugccpv6z
ccecphe
ccecpheccpvdz
ccecpheccpvtz
ccecpheccpvqz
ccecpheccpv5z
ccecpheccpv6z
ccecpheaugccpvdz
ccecpheaugccpvtz
ccecpheaugccpvqz
ccecpheaugccpv5z
ccecpheaugccpv6z
ccecpreg
ccecpregccpvdz
ccecpregccpvtz
ccecpregccpvqz
ccecpregccpv5z
ccecpregaugccpvdz
ccecpregaugccpvtz
ccecpregaugccpvqz
ccecpregaugccpv5z

The available jk auxiliary basis sets(required for density fitting in Hartree-Fock)are

ccpvdzjkfit
ccpvtzjkfit
ccpvqzjkfit
ccpv5zjkfit
weigendjkfit
augccpvdzjkfit
augccpvdzpjkfit
augccpvtzjkfit
augccpvqzjkfit
augccpv5zjkfit
heavyaugccpvdzjkfit
heavyaugccpvtzjkfit
def2svpjfit
def2svpjkfit
def2tzvpjfit
def2tzvpjkfit
def2tzvppjfit
def2tzvppjkfit
def2qzvpjfit
def2qzvpjkfit
def2qzvppjfit
def2qzvppjkfit
def2universaljfit
def2universaljkfit

The available RI auxiliary basis sets (required for density fitting in correlation calculations)are

cc-pvdz-ri
cc-pvtz-ri
cc-pvqz-ri
cc-pv5z-ri
cc-pv6z-ri
cc-pwcvdz-ri
cc-pwcvtz-ri
cc-pwcvqz-ri
cc-pwcv5z-ri
cc-pwcv6z-ri
aug-cc-pvdz-ri
aug-cc-pvtz-ri
aug-cc-pvqz-ri
aug-cc-pv5z-ri
aug-cc-pv6z-ri
def2-svp-ri
def2-tzvp-ri
def2-qzvp-ri

if the JK or RI basis are not specified, they will be generated from the orbital basis in an even tampered way

Coordinates of Input file

The input coordinates, if not specified are by default taken in Angstrom.
If coordinates are to be taken in Bohr, then it should be mentioned in input file like this

! EOM-CCSD* 6-311g** Bohr

Assigning basis sets to atoms

! MP2 sto3g Bohr

*xyz 0 1

O 0.000000000000 -0.143225816552 0.000000000000 6311g

H 1.638036840407 1.136548822547 -0.000000000000

H -1.638036840407 1.136548822547 -0.000000000000 cc-pvtz

Basis specified next to coordinates will be assigned to that atom, if not mentioned then basis given in first line will be used.

ASSIGNING BASIS SETS TO ATOMS

Basis sets can be assigned to atoms in 3 ways. They are (ordered according to their preferences):

At the geometry line, next to the coordinates.

2. Custom basis set given in %basis block of the input file initialized by %basis and ended by end

3. Overall basis set given in the first line (keyword line) of the input file. If there isn't any, by default it takes STO-3G.

For each atom, this is the order of preference. That means, if for an atom there is no basis set written at the fifth position of the coordinate line, it will search the basis set for that atom in the custom basis. if even there it doesn't find any, it will take the overall basis set in the keyword line assigned to that particular atom.

Currently, BAGH takes two formats for custom basis:

NWCHEM (default)
ORCA

If any format other than NWCHEM is given in the custom basis (eg. for orca), on the first line of %basis block, you've to write:

format orca

Apart from the end used at the very ending of the %basis block, nowhere in the middle of the custom basis end can be given. Otherwise, it will consider the termination of the custom basis block. You can either remove the middle ends or write end; instead.

The basis assignment of the atoms is written in the output file. If an atom takes custom basis, something like the following will be written (for water):

Basis set:

O1 : custom basis

H1 : custom basis

H2 : custom basis

Here all the atoms have taken basis from the custom basis set.

For your convenience, I am attaching an input file and an output file of a calculation involving custom basis set of 6-31G. Hope it helps.