TUNA 0.10.1

TUNA 0.10.1 — 02/04/2026

Added

• Approximate anharmonic frequencies with second-order vibrational perturbation theory, VPT2
• Analytical and numerical quadrupole moment with QUADRUPOLE
• Spin-restricted CC2 and CC3 energy and linearised density
• Counterpoise-corrected bond dissociation energy calculation type, BDE
• Turn off counterpoise correction with NOCP, use zero-point energy with ZPE
• Correlated methods now avoid redundant calculations when full configuration interaction is achieved
• Much more robust handling of user-supplied keywords

Changed

• Numerical derivatives are now much more consistent and stable, allowing looser SCF convergence
• Ionisation potential and electron affinity calculations now use TIGHT SCF criteria by default
• For ANHARM and VPT2 calculations, TIGHTOPT is now the default
• Eight energy evaluations are now used in parallel hyperpolarisability calculations rather than six
• Energy convergence criteria for iterative correlated calculations are now the same as for the SCF by default
• Correlated calculations with insufficient virtual orbitals will no longer exit with an error
• Removed CCDAMP, CCMAXITER, MPMAXITER, MPCONV and NOSINGLES keywords
• Replaced with new unified correlation keywords: CORRDAMP, CORRMAXITER and ECONV
• Separated the keyword manager into its own module, tuna_calc
• All code is now modernised, consistent in style and type-hinted

Fixed

• Numerical electric properties were not working for unrestricted references
• Using a decontracted basis set was broken for self-consistent guesses
• The coordinate axis of a vibrational wavefunctions plot was in bohr, rather than angstroms
• Spin component scaling of the density matrix wasn't working for double-hybrid functionals
• Improved consistency of logging throughout program

TUNA 0.10.0

TUNA 0.10.0 — 15/03/2026

Added

• Spin-restricted CCSDT, CCSDT(Q) and CCSDTQ energy
• Anharmonic vibrational frequencies by solving the nuclear Schrodinger equation on the full PES via the ANHARM calculation type
• Anharmonic transition intensities using either analytical or numerical dipole moment
• Plot vibrational wavefunctions with PLOTVIB, control transition energy convergence with ANHARMCONV
• Numerical calculation of dipole moments for all electronic structure methods via DIPOLE
• Numerical calculation of polarisability and hyperpolarisability via POLAR and HYPER
• Calculations in applied electric field with EX, EY, and EZ keywords
• Adiabatic (or VERTICAL) ionisation potential and electron affinity calculation types, IP and EA for ionisation with NELEC electrons
• Superposition of atomic densities and self-consistent minimal basis guess strategies, making SCF up to 50% faster
• Keywords for core Hamiltonian guess, COREGUESS, superposition guess, SADGUESS or self-consistent guess, SCFGUESS
• Electronic contribution to entropy is now calculated
• New DEBUG keyword, for extreme levels of printing
• Took advantage of more diatomic symmetry in the molecular integrals, making calculations up to 10x faster
• New D2 dispersion parameters for DFT methods including PBE, BLYP, B3LYP, BP86, TPSS and B2PLYP
• Basis set extrapolation with triple/quadruple-zeta basis sets, and quadruple/quintuple-zeta basis sets
• New triply-augmented basis sets, t-aug-cc-pVDZ, t-aug-cc-pVTZ, t-aug-cc-pVQZ, t-aug-cc-pV5Z, and t-aug-cc-pV6Z

Changed

• Default SCF guess strategy is now a self-consistent minimal basis guess, via superposition of atomic densities
• Restructured code for Hessian evaluation, reducing cost by 20% with identical results
• Density matrix idempotency is now forced after the guess density, to increase stability
• Natural orbitals are no longer calculated by default for MP2
• Minimum requestable bond length decreased from 0.05 angstroms to 0.01 angstroms
• Atomic masses can now be printed in frequency calculations with additional print, P
• Coupled cluster maximum iterations default increased from 30 to 50
• A coupled cluster damping parameter now must be given when CCDAMP is used
• The input for the HFX, DFX, MPC and DFC keywords are now given as proportions, not percentages
• The exponent for corrrelated basis extrapolation is now always the theoretical value
• Trying to calculate a correlated method on a system with insufficient electrons no longer throws an error
• You can now request same and opposite spin scaling on all double-hybrid functionals with SSS and OSS
• Major refactors to code, including new modules written with type hints, made code more object-oriented

Fixed

• Only some molecular orbital information was printing with RHF/RKS calculations
• The unrestricted CCSDT energy was not including the disconnected doubles contribution
• Small basis sets would sometimes cause a crash for large diatomics
• PBE was giving the wrong energy for the hydrogen atom due to issues with cleaning the spin density
• Spin-component scaling keywords were not working for double-hybrid functionals
• Natural orbitals were not being transformed back to the atomic orbital basis correctly
• The NONATORBS keyword was causing crashes with MP2
• The CEPA method keywords were not working correctly
• The CEPA method keywords were not working correctly
• Negative spin densities were not being plotted with SPINDENSPLOT

TUNA 0.9.0

TUNA 0.9.0 — 01/01/2026

Added

• Density functional theory energy and density including (meta-)GGA, hybrid and double-hybrid exchange-correlation functionals
• Local density methods including SVWN3, SVWN5, SPW and HFS and XA keyword for X-alpha method
• (Meta-)Generalised gradient methods including PBE, BLYP, BP86, mPWLYP, PWP and TPSS
• Hybrid exchange-correlation functionals including PBE0, B3LYP, BHLYP, TPSS0, mPW3LYP and B3P86
• Double-hybrid exchange-correlation functionals including PBE0-DH, PBE0-QIDH, B2PLYP, B2NC-PLYP, mPW2PLYP and DSD-BLYP
• Keywords for proportion of DFT and Hartree—Fock exchange, DFX and HFX
• Keywords for proportion of DFT and MP2 correlation, DFC and MPC
• Turn off correlation and exchange via NOC and NOX keywords
• Change DFT integration grid tightness with LOOSEGRID, MEDIUMGRID, TIGHTGRID and EXTREMEGRID keywords
• Fine control over integration accuracy with INTACC keyword
• Iterative MP2 theory for calculations on non-canonical molecular orbitals, control with MPMAXITER and MPCONV keywords
• Numerical Laplace transform MP2 theory with controlling MPGRID keyword
• New output module, plotting orbitals, densities and spin densities
• Plot molecular orbitals with PLOTMO, PLOTHOMO and PLOTLUMO keywords
• Plot natural orbitals with PLOTNO keyword
• Plot density, spin density and difference densities with DENSPLOT, SPINDENSPLOT, DIFFDENSPLOT, DIFFSPINDENSPLOT keywords
• Hartree method with no Fock exchange, H
• Force calculation type, FORCE

Changed

• Increased two-electron integral speed by 2—10x through leveraging diatomic symmetry and code optimisations
• Keyword OMP2MAXITER is now MPMAXITER
• Keyword OMP2CONV is now MPCONV
• Major changes to SCF module, more robust convergence and stability
• Removed level shift
• Updated manual with acknowledgements and further detail

Fixed

• First SCF guess cycle energy now prints properly
• The MAXITER keyword was off by one
• Freezing core electrons was broken for unrestricted MP2
• Rotating guess orbitals was on by default for triplets
• Calling an atom "X" broke everything

TUNA 0.8.1

TUNA 0.8.1 — 11/10/2025

Added

• Spin-adapted closed shell LCCD, LCCSD, CCD, CCSD and CCSD(T), speeding up correlated calculations on RHF references
• Spin-unrestricted and spin-adapted QCISD and QCISD(T)
• The additional print keyword, P, now gives a more detailed breakdown of time taken throughout a calculation
• Choose the number of the largest amplitudes to print with the PRINTAMPS keyword
• Significant speed improvements using new methods to find largest amplitudes in coupled cluster calculations
• Dynamic damping factor will now now exceed 70% by default, changeable with MAXDAMP keyword

Changed

• Dynamic damping now only starts after the second SCF step, to prevent issues with rotated guesses and overdamping
• For frequency calculations, the default SCF convergence is now EXTREME to prevent numerical issues
• Optimised and refactored coupled cluster module
• Improved formatting in output for consistency
• An error is now given before the SCF calculation if a correlated calculation is not possible

Fixed

• The disconnected doubles contribution to the coupled cluster energy was sometimes calculated incorrectly
• During geometry optimisation, the current bond length was not printing correctly
• Suppressed warnings for Matplotlib not being able to find a particular font
• Matplotlib graphs where ADDPLOT is used successively no longer get exponentially bigger on MacOS
• The TUNA manual is now distributed using PyPI
• Improved PyPI page formatting

TUNA 0.8.0

TUNA 0.8.0 — 28/09/2025

Added

• Restricted MP4, MP4(SDQ) and MP4(DQ) energy
• Spatial orbital (SCS-)MP2 energy and density and (SCS-)MP3 energy, speeds up calculations on RHF references
• Core electrons can now be frozen for correlated calculations using the FREEZECORE keyword, with optional number of orbitals to freeze
• Amplitude convergence for coupled cluster calculations via AMPCONV keyword
• Improved (non-arbitrary) dynamic damping scheme, now uses Zerner-Hehenberger scheme based on Mulliken gross populations
• New DAMP keyword, followed by a number between 0 and 1 to define a static damping parameter
• Custom basis sets using CUSTOM basis with BASIS [filename.tuna] keyword
• Extrapolation to complete basis set limit compatible with all calculations via EXTRAPOLATE keyword
• New basis sets: STO-2G, STO-4G, STO-5G, 6-31+G*, 6-31++G*, 6-31+G**, 6-31++G**, 6-311+G*, 6-311++G*, 6-311+G**, 6-311++G**
• New basis sets: def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, def2-QZVP, def2-QZVPD, def2-QZVPP, def2-QZVPPD
• New basis sets: 6-31G(d,p), 6-31G(2df,p), 6-31G(3df,3pd), 6-311G(d,p), 6-311G(2df,2pd), 6-311+G(2d,p), 6-311++G(2d,2p), 6-311++G(3df,3pd)
• New basis sets: pc-0, pc-1, pc-2, pc-3, pc-4, aug-pc-0, aug-pc-1, aug-pc-2, aug-pc-3, aug-pc-4
• New basis sets: pcseg-0, pcseg-1, pcseg-2, pcseg-3, pcseg-4, aug-pcseg-0, aug-pcseg-1, aug-pcseg-2, aug-pcseg-3, aug-pcseg-4
• New basis sets: aug-cc-pVDZ, aug-cc-pVTZ, aug-cc-pVQZ, aug-cc-pV5Z, aug-cc-pV6Z, d-aug-cc-pVDZ, d-aug-cc-pVTZ, d-aug-cc-pVQZ, d-aug-cc-pV5Z, d-aug-cc-pV6Z
• New basis sets: cc-pCVDZ, cc-pCVTZ, cc-pCVQZ, cc-pCV5Z, aug-cc-pCVDZ, aug-cc-pCVTZ, aug-cc-pCVQZ, aug-cc-pCV5Z
• New basis sets: cc-pwCVDZ, cc-pwCVTZ, cc-pwCVQZ, cc-pwCV5Z, aug-cc-pwCVDZ, aug-cc-pwCVTZ, aug-cc-pwCVQZ, aug-cc-pwCV5Z
• New basis sets: ano-pVDZ, ano-pVTZ, ano-pVQZ, ano-pV5Z, aug-ano-pVDZ, aug-ano-pVTZ, aug-ano-pVQZ, aug-ano-pV5Z
• New basis sets: 6-31G(d), 6-31G(d,p), 6-31+G(d), 6-31+G(d,p), 6-31++G(d), 6-31++G(d,p), 6-311G(d), 6-311G(d,p), 6-311+G(d), 6-311+G(d,p), 6-311++G(d), 6-311++G(d,p)

Changed

• Dunning basis sets have been rotated and had redundant functions removed, increasing computational efficiency
• Decimals points now align nicely for all calculations with all elements
• Removed repeated logging of transforming integrals in MP2
• Nicer logging at the start of a geometry optimisation
• Basis information is now printed with the additional print keyword, P
• Design of logging is now more consistent
• Increased default orbital-optimised MP2 iterations to 30 (originally 20)
• Improved PyPI publishing page, README and manual
• For rotated guesses, the degrees by which the HOMO and LUMO are rotated is now printed
• Only the first 10 virtual orbitals are now printed when P is used

Fixed

• Distributions for MacOS and Linux now work correctly
• Python 3.13 and Python 3.14 are now supported in addition to Python 3.12
• Frequency calculations on a fixed geometry were not working at all
• Ghost atoms were not working correctly under some circumstances
• Convergence acceleration logging was sometimes contradictory

TUNA 0.7.0

TUNA 0.7.0 — 27/08/2025

Added

• Energy and linearised density from CEPA0, LCCD, LCCSD, CCD, CCSD, CCSD(T) and CCSDT
• Convergence control for coupled cluster calculations with damping via CCDAMP keyword (default off)
• Convergence control for coupled cluster calculations and DIIS via DIIS keyword (default on)
• Support for atoms beyond the first period — atoms up to argon are now implemented
• Cython-based Gaussian integral engine via the McMurchie-Davidson algorithm allows higher angular momentum orbitals
• New basis sets: 6-31G*, 6-31G**, 6-311G*, 6-311G**, cc-pVDZ, cc-pVTZ, cc-pVQZ, cc-pV5Z, cc-pV6Z
• Largest coupled cluster amplitudes are found and printed with the T1 diagnostic
• Keyword CCCONV for coupled cluster convergence control, CCMAXITER for maximum iterations
• Keyword NOSINGLES to turn off single excitations in coupled cluster
• Population analysis, dipole moment, natural orbitals using coupled cluster linearised density matrices
• Keyword for changing the number of DIIS matrices to store (for SCF and coupled cluster), DIIS [Num. Matrices]
• Keywords to turn on and off natural orbital calculations, NATORBS and NONATORBS
• Optional natural orbital calculation for UHF
• Keywords for custom atomic masses in AMU, M1 and M2
• The overlap matrix eigenvalues are now checked, use the STHRESH keyword to change the threshold
• Warning message for small overlap matrix eigenvalues that are close to the threshold
• Redesigned plotting functions in TUNA, various methods can be plotted on the same axes with the ADDPLOT keyword
• Keywords SAVEPLOT and DELPLOT to save and delete plots
• Dashed lines on plot via DASH and dotted lines via DOT
• Option to change colour in SCANPLOT with RED, BLUE, GREEN, CYAN, MAGENTA, YELLOW, BLACK, WHITE keywords

Changed

• By default, DIIS now remembers 6 matrices instead of 10
• The number of MD steps, MDNUMBER or NUM, now defaults to 50 rather than 30
• Orbital-optimised MP2 can now be accessed via (U)OOMP2 in addition to (U)OMP2
• TUNA now prints the number of minutes, in addition to the number of seconds, for long calculations
• Removed DENSPLOT and SPINDENSPLOT keywords, and the ability to generate a three-dimensional electron density plot
• Default atomic masses slightly altered
• Calculations with zero electrons now exit with error
• Molecule and basis information now includes number of occupied and virtual orbitals
• Condensed additional printing of molecular orbitals and eigenvalues for UHF
• TUNA now exits gracefully if interrupted by the user with Ctrl+C
• New tuna_molecule and tuna_cc modules; removed tuna_plot module; renamed tuna_mpn into tuna_mp
• Information is now printed during the spin-orbital transformation for post-Hartree-Fock
• Keywords SCANNUMBER and MDNUMBER replaced by simpler keyword NUM
• Keywords SCANSTEP and TIMESTEP replaced by simpler keyword STEP
• Major code improvements and restructuring

Fixed

• Fixed error handling of requesting RHF calculation on a molecule with an odd number of electrons
• You can no longer put more electrons in a molecule than the number of spin-orbitals
• Incorrect unit conversions in SCANSTEP
• Incorrect unit conversions in SCANPLOT
• The GEOMMAXITER keyword was not working correctly
• The SCF convergence keyword was being overridden if an optimisation is requested
• The geometry convergence keyword was being overridden if an subsequent frequency calculation is requested

TUNA 0.6.1

TUNA 0.6.1 — 26/01/2025

Added

• Keyword for splotting the spin density, SPINDENSPLOT
• Virial ratio is calculated and printed, which indicates the proximity to an optimised geometry
• Degenerate excited states are now grouped and averaged before printing
• The singlet or triplet character of excited states is now printed for RHF references

Changed

• The default SCF convergence criteria for CIS calculations is now TIGHT
• Threshold for CIS contributions decreased from 5% to 1%
• Removed printing weights for RHF references, as these are calculated in a spin-orbital basis

Fixed

• Requested orbital rotation with a tiny basis no longer causes a crash
• Electron affinity calculation was crashing when no virtual orbitals were present
• Excited state calculations were crashing when no virtual orbitals were present
• Spin density matrix for one-electron systems was calculated incorrectly
• Error handling for non-existent root in CIS calculations