td-dft Search Results


td-dft (time-dependent density functional theory)  (Gaussian inc)
90
Gaussian inc td-dft (time-dependent density functional theory)
Td Dft (Time Dependent Density Functional Theory), supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/td+dft++time+dependent+density+functional+theory+/us10840450-296-18-25
Average 90 stars, based on 1 article reviews
td-dft (time-dependent density functional theory) - by Bioz Stars, 2026-10
90/100 stars
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dft and tddft implementations  (TURBOMOLE GmbH)
90
TURBOMOLE GmbH dft and tddft implementations
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Dft And Tddft Implementations, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/tddft+implementation/pmc07228783-272-4-7
Average 90 stars, based on 1 article reviews
dft and tddft implementations - by Bioz Stars, 2026-10
90/100 stars
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tddft calculations  (Verlag GmbH)
90
Verlag GmbH tddft calculations
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Tddft Calculations, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/tddft+calculations/pm27699904-129-20-8
Average 90 stars, based on 1 article reviews
tddft calculations - by Bioz Stars, 2026-10
90/100 stars
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dft and ccsd(t) calculations  (TURBOMOLE GmbH)
90
TURBOMOLE GmbH dft and ccsd(t) calculations
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Dft And Ccsd(t) Calculations, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/tddft+calculations/10__1002_slash_ejic__201600981-223-4-9
Average 90 stars, based on 1 article reviews
dft and ccsd(t) calculations - by Bioz Stars, 2026-10
90/100 stars
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dft optimization and tddft-ecd calculation  (Gaussian inc)
90
Gaussian inc dft optimization and tddft-ecd calculation
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Dft Optimization And Tddft Ecd Calculation, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/dft+optimization+and+tddft+ecd+calculation/pmc10856392-344-4-10
Average 90 stars, based on 1 article reviews
dft optimization and tddft-ecd calculation - by Bioz Stars, 2026-10
90/100 stars
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td-dft calculations  (TURBOMOLE GmbH)
90
TURBOMOLE GmbH td-dft calculations
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Td Dft Calculations, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/td+dft+calculations/pmc09837851__ja2c11310_si_001-325-0-7
Average 90 stars, based on 1 article reviews
td-dft calculations - by Bioz Stars, 2026-10
90/100 stars
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tddft calculations  (Tonokura Ika Kogyo Co Ltd)
90
Tonokura Ika Kogyo Co Ltd tddft calculations
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Tddft Calculations, supplied by Tonokura Ika Kogyo Co Ltd, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/tddft+calculations/pm29480313-126-4-0
Average 90 stars, based on 1 article reviews
tddft calculations - by Bioz Stars, 2026-10
90/100 stars
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time-dependent density functional theory within the tamm–dancoff approximation (tddft/tda)  (Informa UK Limited)
90
Informa UK Limited time-dependent density functional theory within the tamm–dancoff approximation (tddft/tda)
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Time Dependent Density Functional Theory Within The Tamm–Dancoff Approximation (Tddft/Tda), supplied by Informa UK Limited, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/time+dependent+density+functional+theory+within+the+tamm+dancoff+approximation++tddft+tda+/10__1080_slash_00268976__2022__2153761-12-10-31
Average 90 stars, based on 1 article reviews
time-dependent density functional theory within the tamm–dancoff approximation (tddft/tda) - by Bioz Stars, 2026-10
90/100 stars
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m06-2x  (Verlag GmbH)
90
Verlag GmbH m06-2x
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
M06 2x, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/functional+theory++td+dft++calculations++mpw1pw91+631+g+d+p+++m062x+6+31+g+d+p+/10__1002_slash_cphc__201201006-189-52-8
Average 90 stars, based on 1 article reviews
m06-2x - by Bioz Stars, 2026-10
90/100 stars
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rt-tddft based on localized gaussian basis functions  (TURBOMOLE GmbH)
90
TURBOMOLE GmbH rt-tddft based on localized gaussian basis functions
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Rt Tddft Based On Localized Gaussian Basis Functions, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/rt+tddft+based+on+localized+gaussian+basis+functions/10__1002_slash_adom__202203070-73-14-23
Average 90 stars, based on 1 article reviews
rt-tddft based on localized gaussian basis functions - by Bioz Stars, 2026-10
90/100 stars
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time-dependent dft (tddft) method at the ωb97xd/6-31+g(d,p) level of theory  (Gaussian inc)
90
Gaussian inc time-dependent dft (tddft) method at the ωb97xd/6-31+g(d,p) level of theory
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Time Dependent Dft (Tddft) Method At The ωb97xd/6 31+G(d,P) Level Of Theory, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/time+dependent+dft++tddft++method+at+the+%CF%89b97xd+6+31+g+d+p++level+of+theory/pmc09623580-121-55-11
Average 90 stars, based on 1 article reviews
time-dependent dft (tddft) method at the ωb97xd/6-31+g(d,p) level of theory - by Bioz Stars, 2026-10
90/100 stars
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rpas singlet excitations (tddft)  (TURBOMOLE GmbH)
90
TURBOMOLE GmbH rpas singlet excitations (tddft)
Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, <t> TDDFT, </t> and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.
Rpas Singlet Excitations (Tddft), supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/td-dft/rpas+singlet+excitations++tddft+/pmc08597052__CHEM___27___15252___s001-226-28-35
Average 90 stars, based on 1 article reviews
rpas singlet excitations (tddft) - by Bioz Stars, 2026-10
90/100 stars
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Image Search Results


Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, TDDFT, and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.

Journal: The Journal of Chemical Physics

Article Title: TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

doi: 10.1063/5.0004635

Figure Lengend Snippet: Total computational time (min) and energy consumption (kWh) for DFT single point, analytic Hessian, TDDFT, and AXK calculations on { T h [ C 5 H 3 ( S i M e 3 ) 2 ] 3 } − using TPSS and TPSSh functionals. 72 core orbitals were frozen for the AXK calculation. The calculations were performed on an Intel Xeon Gold 6148 @ 2.40 GHz CPU with 16 cores and on an AMD Ryzen 9 3900X @ 3.8 GHz CPU with 12 cores.

Article Snippet: The state-of-the-art DFT and TDDFT implementations in TURBOMOLE have been shown to be well suited for predicting the electronic structure and properties of rare-earth and actinide complexes.

Techniques: Functional Assay