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Basis and DFBasis

Table of Contents

The Basis Section

Details

The BASIS section handles the basis set specification for the ChronusQ job. The BASIS section is a required section for all ChronusQ jobs and must include either the BASIS keyword or the DEFINEBASIS and BASISDEF keyword pair.

Keywords

Keyword Type Description Case Sensitive
BASIS String Basis set keyword or path Sometimes (see below)
DEFINEBASIS Boolean Whether or not to read the basis definition from the input file No
BASISDEF Multiline string Definition of a basis in Gaussian94 format No
FORCECART Boolean Whether to force Cartesian basis functions (spherical by default) No
BASISTYPE String Gaussian ("GTO") or gauge including ("GIAO") basis functions (GTO by default) No

The BASIS Keyword

The BASIS keyword may specify a supported basis set (see below) or a path to a file containing a Gaussian94 formatted basis set definition. Note that when specifying a path rather than a keyword, the path is case sensitive. Currently, multiple basis sets cannot be used for the same atom type. If this feature is important for your usage of ChronusQ, please open an issue.

The BASISTYPE Keyword

In order to model magnetic fields without an arbitrary origin dependence, basis functions that include the gauge origin dependence are necessary. These are often referred to as "London orbitals" or "Gauge Including Atomic Orbitals." (GIAO) As of 0.2.1, ChronusQ has support for GIAO bases in both the SCF and RT modules. The type of basis is controlled by the BASISTYPE keyword - either GTO for traditional Gaussian Type Orbitals (this is the default) or GIAO for GIAOs. Note that magnetic fields will be ignored if BASISTYPE is GTO.

One may set the magnetic field using the SCF.FIELD or RT.FIELD keywords. (See the SCF and RT wiki pages for more details)

List of Built-in Basis Sets

Below is the list of bases that ChronusQ currently provides. If there is a basis that you would like added to the collection, please open an issue!

Non-relativistic Bases

Name BASIS.BASIS Value Family
STO-3G STO-3G Pople
STO-6G STO-6G Pople
3-21G 3-21G Pople
4-31G 4-31G Pople
6-31G 6-31G Pople
6-31G(D) 6-31G(D) Pople
6-31++G(D) 6-31++G(D) Pople
6-311G 6-311G Pople
6-311+G(D) 6-311+G(D) Pople
6-311+G(D,P) 6-311+G(D,P) Pople
6-311+G(2D,P) 6-311+G(2D,P) Pople
cc-pVDZ CC-PVDZ Dunning Correlation Consistent
cc-pVTZ CC-PVTZ Dunning Correlation Consistent
cc-pVQZ CC-PVQZ Dunning Correlation Consistent
cc-pV5Z CC-PV5Z Dunning Correlation Consistent
cc-pV6Z CC-PV6Z Dunning Correlation Consistent
def2-SVP DEF2-SVP Ahlrichs
def2-SVPD DEF2-SVPD Ahlrichs
def2-TZVP DEF2-TZVP Ahlrichs
Sapporo-DZP SAPPORO-DZP-NO Sapporo
Sapporo-DZP-SP-diffuse SAPPORO-DZP-SP Sapporo
Sapporo-DZP-diffuse SAPPORO-DZP-ALL Sapporo
Sapporo-TZP SAPPORO-TZP-NO Sapporo
Sapporo-TZP-SP-diffuse SAPPORO-TZP-SP Sapporo
Sapporo-TZP-diffuse SAPPORO-TZP-ALL Sapporo
Sapporo-QZP SAPPORO-QZP-NO Sapporo
Sapporo-QZP-SP-diffuse SAPPORO-QZP-SP Sapporo
Sapporo-QZP-diffuse SAPPORO-QZP-ALL Sapporo
Sapporo-DZP-2012 SAPPORO-DZP-2012-NO Sapporo 2012
Sapporo-DZP-2012-SP-diffuse SAPPORO-DZP-2012-SP Sapporo 2012
Sapporo-DZP-2012-diffuse SAPPORO-DZP-2012-ALL Sapporo 2012
Sapporo-TZP-2012 SAPPORO-TZP-2012-NO Sapporo 2012
Sapporo-TZP-2012-SP-diffuse SAPPORO-TZP-2012-SP Sapporo 2012
Sapporo-TZP-2012-diffuse SAPPORO-TZP-2012-ALL Sapporo 2012
Sapporo-QZP-2012 SAPPORO-QZP-2012-NO Sapporo 2012
Sapporo-QZP-2012-SP-diffuse SAPPORO-QZP-2012-SP Sapporo 2012
Sapporo-QZP-2012-diffuse SAPPORO-QZP-2012-ALL Sapporo 2012

Relativistic Bases

Name BASIS.BASIS Value Family
cc-pVDZ-DK3 CC-PVDZ-DK3 Dunning
cc-pVTZ-DK3 CC-PVTZ-DK3 Dunning
cc-pVQZ-DK3 CC-PVQZ-DK3 Dunning
cc-pVDZ-X2C CC-PVDZ-X2C Dunning
cc-pVTZ-X2C CC-PVTZ-X2C Dunning
cc-pVQZ-X2C CC-PVQZ-X2C Dunning
Sapporo-DKH3-DZP-SP-diffuse SAPPORO-DKH3-DZP-SP Relativistic Sapporo
Sapporo-DKH3-DZP-diffuse SAPPORO-DKH3-DZP-ALL Relativistic Sapporo
Sapporo-DKH3-TZP SAPPORO-DKH3-TZP-NO Relativistic Sapporo
Sapporo-DKH3-TZP-SP-diffuse SAPPORO-DKH3-TZP-SP Relativistic Sapporo
Sapporo-DKH3-TZP-diffuse SAPPORO-DKH3-TZP-ALL Relativistic Sapporo
Sapporo-DKH3-QZP SAPPORO-DKH3-QZP-NO Relativistic Sapporo
Sapporo-DKH3-QZP-SP-diffuse SAPPORO-DKH3-QZP-SP Relativistic Sapporo
Sapporo-DKH3-QZP-diffuse SAPPORO-DKH3-QZP-ALL Relativistic Sapporo
Sapporo-DKH3-DZP-2012 SAPPORO-DKH3-DZP-2012-NO Relativistic Sapporo 2012
Sapporo-DKH3-DZP-2012-SP-diffuse SAPPORO-DKH3-DZP-2012-SP Relativistic Sapporo 2012
Sapporo-DKH3-DZP-2012-diffuse SAPPORO-DKH3-DZP-2012-ALL Relativistic Sapporo 2012
Sapporo-DKH3-TZP-2012 SAPPORO-DKH3-TZP-2012-NO Relativistic Sapporo 2012
Sapporo-DKH3-TZP-2012-SP-diffuse SAPPORO-DKH3-TZP-2012-SP Relativistic Sapporo 2012
Sapporo-DKH3-TZP-2012-diffuse SAPPORO-DKH3-TZP-2012-ALL Relativistic Sapporo 2012
Sapporo-DKH3-QZP-2012 SAPPORO-DKH3-QZP-2012-NO Relativistic Sapporo 2012
Sapporo-DKH3-QZP-2012-SP-diffuse SAPPORO-DKH3-QZP-2012-SP Relativistic Sapporo 2012
Sapporo-DKH3-QZP-2012-diffuse SAPPORO-DKH3-QZP-2012-ALL Relativistic Sapporo 2012

The DFBasis Section

Details

The DFBASIS section handles the density fitted basis set specification for the ChronusQ job. It is not a required section. If specified, it must include either the BASIS keyword or the DEFINEBASIS and BASISDEF keyword pair.

Keywords

The keywords from the BASIS section are also available in the DFBASIS section. The DFBASIS keywords only control the auxiliary basis used in the resolution of identity (RI) approximation. The RI approximation is also available through a Cholesky decomposition of the ERI tensor even if an auxiliary basis is not specified.

List of Built-in Auxiliary Basis Sets

Name DFBASIS.BASIS Value
cc-pVDZ-RIFit CC-PVDZ-RIFIT
cc-pVTZ-RIFit CC-PVTZ-RIFIT
cc-pVQZ-RIFit CC-PVQZ-RIFIT
cc-pV5Z-RIFit CC-PV5Z-RIFIT
cc-pV6Z-RIFit CC-PV6Z-RIFIT
cc-pVDZ-JKFit CC-PVDZ-JKFIT
cc-pVTZ-JKFit CC-PVTZ-JKFIT
cc-pVQZ-JKFit CC-PVQZ-JKFIT
cc-pV5Z-JKFit CC-PV5Z-JKFIT
aug-cc-pVDZ-RIFit AUG-CC-PVDZ-RIFIT
aug-cc-pVTZ-RIFit AUG-CC-PVTZ-RIFIT
aug-cc-pVQZ-RIFit AUG-CC-PVQZ-RIFIT
aug-cc-pV5Z-RIFit AUG-CC-PV5Z-RIFIT
aug-cc-pV6Z-RIFit AUG-CC-PV6Z-RIFIT
cc-pwCVDZ-RIFit CC-PWCVDZ-RIFIT
cc-pwCVTZ-RIFit CC-PWCVTZ-RIFIT
cc-pwCVQZ-RIFit CC-PWCVQZ-RIFIT
cc-pwCV5Z-RIFit CC-PWCV5Z-RIFIT
aug-cc-pwCVDZ-RIFit AUG-CC-PWCVDZ-RIFIT
aug-cc-pwCVTZ-RIFit AUG-CC-PWCVTZ-RIFIT
aug-cc-pwCVQZ-RIFit AUG-CC-PWCVQZ-RIFIT
aug-cc-pwCV5Z-RIFit AUG-CC-PWCV5Z-RIFIT
def2-SVP-RIFit DEF2-SVP-RIFIT
def2-SVPD-RIFit DEF2-SVPD-RIFIT
def2-TZVP-RIFit DEF2-TZVP-RIFIT
def2-TZVPD-RIFit DEF2-TZVPD-RIFIT
def2-TZVPP-RIFit DEF2-TZVPP-RIFIT
def2-TZVPPD-RIFit DEF2-TZVPPD-RIFIT
def2-QZVP-RIFit DEF2-TZVP-RIFIT
def2-QZVPP-RIFit DEF2-QZVPP-RIFIT
def2-QZVPPD-RIFit DEF2-QZVPPD-RIFIT
def2-Universal-JFit DEF2-UNIVERSAL-JFIT
def2-Universal-JKFit DEF2-UNIVERSAL-JKFIT
SARC2-QZV-DKH2-JKFit SARC2-QZV-DKH2-JKFIT
SARC2-QZV-ZORA-JKFit SARC2-QZV-ZORA-JKFIT
SARC2-QZVP-DKH2-JKFit SARC2-QZVP-DKH2-JKFIT
SARC2-QZVP-ZORA-JKFit SARC2-QZVP-ZORA-JKFIT
X2C-JFit X2C-JFIT

Examples

Built-in Basis

Example with a built-in GTO basis and density fitted basis. Both the GTO and density fitted basis are used with Cartesian basis functions.

[BASIS]
basis = 6-31G(d) 
forcecart = true

[DFBASIS]
basis = cc-pvdz-rifit
forcecart = true

Basis on Filesystem

[BASIS]
basis = /home/path/to/basis/basisset.gbs

Basis Specified in Input File

Custom basis sets require the Gaussian format.

[BASIS]
DefineBasis = On
BasisDef:
  ****
  H     0 
  S   3   1.00
       18.7311370              0.03349460       
        2.8253937              0.23472695       
        0.6401217              0.81375733       
  S   1   1.00
        0.1612778              1.0000000        
  ****
  O     0 
  S   6   1.00
     5484.6717000              0.0018311        
      825.2349500              0.0139501        
      188.0469600              0.0684451        
       52.9645000              0.2327143        
       16.8975700              0.4701930        
        5.7996353              0.3585209        
  SP   3   1.00
       15.5396160             -0.1107775              0.0708743        
        3.5999336             -0.1480263              0.3397528        
        1.0137618              1.1307670              0.7271586        
  SP   1   1.00
        0.2700058              1.0000000              1.0000000        
  D   1   1.00
        0.8000000              1.0000000        
  ****