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.gbsBasis 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
****