---
title: "Efficient TD-DFT Protocols for UV-Vis Spectra of Pt(II) Luminescent Probes in Cancer Detection"
id: "pubmed-42609127"
canonical_url: "https://medichelpline.com/clinical-feed/pubmed-42609127"
content_type: "clinical_feed_article"
specialty: "Oncology"
source_name: "PubMed / NCBI"
source_url: "https://pubmed.ncbi.nlm.nih.gov/42609127/"
doi: "10.1002/jcc.70481"
published_at: "2026-09-05T00:00:00.000Z"
evidence_level: "Journal Article"
license: "CC-BY-NC-4.0 / Informational Use"
---
# Efficient TD-DFT Protocols for UV-Vis Spectra of Pt(II) Luminescent Probes in Cancer Detection
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/pubmed-42609127
- **Specialty:** [Oncology](https://medichelpline.com/clinical-feed/oncology.md)
- **Primary Source:** PubMed / NCBI
- **Source URL:** [Original Journal Publication](https://pubmed.ncbi.nlm.nih.gov/42609127/)
- **DOI:** [10.1002/jcc.70481](https://doi.org/10.1002%2Fjcc.70481)
- **Published At:** 2026-09-05T00:00:00.000Z
- **Evidence Rating:** Journal Article
## Executive GIST (TL;DR)
- Luminescent transition metal complexes, particularly **Pt(II)** pincer complexes, are promising biomolecular probes because their photophysical properties change with environment, enabling detection of DNA-associated abnormalities relevant to cancer. - Computational prediction of optical properties is essential for screening candidate probes, but reliable protocols for transition metal intercalators are limited. - This study benchmarks methods for UV-Vis absorption spectra of a Pt(II) pincer complex both isolated and intercalated in a small DNA model. - Approximations that accelerate calculations were evaluated: the **Tamm–Dancoff approximation (TDA)** and the **resolution of identity (RI)** significantly speed up TD-DFT with modest accuracy loss. - Geometry optimization dominates computational cost; **PBEh-3c** is proposed as an efficient alternative to conventional DFT with errors comparable to those from TDA. - Tight-binding methods (GFN-xTB variants) further reduce cost but introduce larger deviations in optimized structures and UV-Vis spectra, limiting their reliability unless extensive optimization is required. - The exchange-correlation functional used in TD-DFT is the largest source of uncertainty; **PBE0** on PBEh-3c geometries provided good results in this benchmark. - Spin–orbit coupling (SOC), basis set choices, and range-separated functionals were examined across figures; overall, balancing accuracy and efficiency depends on objective (screening vs. high-accuracy prediction). - Authors declare no conflicts of interest.
## Clinical Analysis & Structured Key Points
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Affiliations Expand ### Affiliations * 1 Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark. * 2 Physical Chemistry, Faculty of Chemistry, Center of Medical Biotechnology (ZMB) and Centre for Water and Environmental Research (ZWU), University of Duisburg-Essen, Essen, Germany. * PMID: **42609127** * PMCID: [ PMC13482300 ](https://pmc.ncbi.nlm.nih.gov/articles/PMC13482300/) * DOI: [ 10.1002/jcc.70481 ](https://doi.org/10.1002/jcc.70481) Item in Clipboard # Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer Detection Lena T T Nguyen et al. J Comput Chem. 2026. Show details Display options Display options Format Abstract PubMed PMID J Comput Chem Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22J+Comput+Chem%22%5Bjour%5D&sort=date&sort_order=desc) * [ Search in NLM Catalog ](https://www.ncbi.nlm.nih.gov/nlmcatalog?term=%22J+Comput+Chem%22%5BTitle+Abbreviation%5D) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42609127/) . 2026 Sep 5;47(23):e70481. doi: 10.1002/jcc.70481. ### Authors [Lena T T Nguyen](https://pubmed.ncbi.nlm.nih.gov/?term=Nguyen+LTT&cauthor_id=42609127)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42609127/#short-view-affiliation-1 "Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark."), [Ernst D Larsson](https://pubmed.ncbi.nlm.nih.gov/?term=Larsson+ED&cauthor_id=42609127)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42609127/#short-view-affiliation-1 "Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark."), [Kajsa M F Niklasson](https://pubmed.ncbi.nlm.nih.gov/?term=Niklasson+KMF&cauthor_id=42609127)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42609127/#short-view-affiliation-1 "Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark."), [Erna K Wieduwilt](https://pubmed.ncbi.nlm.nih.gov/?term=Wieduwilt+EK&cauthor_id=42609127)[ 2 ](https://pubmed.ncbi.nlm.nih.gov/42609127/#short-view-affiliation-2 "Physical Chemistry, Faculty of Chemistry, Center of Medical Biotechnology \(ZMB\) and Centre for Water and Environmental Research \(ZWU\), University of Duisburg-Essen, Essen, Germany."), [Erik D Hedegård](https://pubmed.ncbi.nlm.nih.gov/?term=Hedeg%C3%A5rd+ED&cauthor_id=42609127)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42609127/#short-view-affiliation-1 "Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark.") ### Affiliations * 1 Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense M, Denmark. * 2 Physical Chemistry, Faculty of Chemistry, Center of Medical Biotechnology (ZMB) and Centre for Water and Environmental Research (ZWU), University of Duisburg-Essen, Essen, Germany. * PMID: **42609127** * PMCID: [ PMC13482300 ](https://pmc.ncbi.nlm.nih.gov/articles/PMC13482300/) * DOI: [ 10.1002/jcc.70481 ](https://doi.org/10.1002/jcc.70481) Item in Clipboard Full text links Cite Display options Display options Format Abstract PubMed PMID ## Abstract Despite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targeted elimination of cancer cells. Luminescent transition metal complexes are promising biomolecular probes as their photo-physical properties are dependent on the surrounding environment. This makes it possible to differentiate between different environments and as a result, allows for identification of abnormalities in DNA. However, reliable computational protocols to predict optical properties of transition metal intercalators are limited, making accurate absorption spectra calculations essential for screening candidates. Here, we benchmark methods for computing UV-Vis spectra of a Pt(II) pincer complex. The complex is studied both in isolation and intercalated in a small DNA model, representing probes designed to target DNA-associated molecular abnormalities. We find that the Tamm-Dancoff approximation (TDA) and the resolution of identity (RI) approximations provide a significant increase in speed for time-dependent density functional theory (TD-DFT) with only a modest loss of accuracy. Since geometry optimization is often the dominant cost, PBEh-3c emerges as an efficient alternative to conventional density functional theory (DFT), introducing errors comparable to those from TDA. Tight-binding methods (GFN-xTB) offer further acceleration, but yield larger deviations in structures and UV-Vis spectra; thus, unless extensive optimization is required, PBEh-3c provides the best balance between accuracy and efficiency. The largest source of uncertainty stems from the exchange-correlation functional used in the TD-DFT calculation, where we obtain good results with PBE0 based on PBEh-3c structures. © 2026 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC. [PubMed Disclaimer](https://pubmed.ncbi.nlm.nih.gov/disclaimer/) ## Conflict of interest statement The authors declare no conflicts of interest. ## Figures [ ![FIGURE 1](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/56d2c17269d3/JCC-47-0-g003.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/e92d5590259c/JCC-47-0-g003.jpg) ** FIGURE 1 ** The isolated Pt(II) model complex… ** FIGURE 1 ** The isolated Pt(II) model complex ([Pt(OH)(terpy)] [Image: see text]) and the Pt(II) model… **FIGURE 1** The isolated Pt(II) model complex ([Pt(OH)(terpy)] [Image: see text]) and the Pt(II) model intercalated in a double helical DNA fragment investigated in this paper. For both systems, the oxygen atoms are red, the phosphor atoms are orange, the nitrogen atoms are blue, the hydrogen atoms are white, and the carbon and platinum atoms are gray. [ ![FIGURE 2](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/0b58dcf12d2f/JCC-47-0-g006.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/04dd23e7ac83/JCC-47-0-g006.jpg) ** FIGURE 2 ** The intercalated complex optimized with… ** FIGURE 2 ** The intercalated complex optimized with (a) PBE0/def2‐SVP and (b) PBEh‐3c, respectively, overlayed on… **FIGURE 2** The intercalated complex optimized with (a) PBE0/def2‐SVP and (b) PBEh‐3c, respectively, overlayed on the PBE/def2‐SVP structure. All structures have a total charge of –1. [ ![FIGURE 3](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/6d1707252cd4/JCC-47-0-g005.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/1bf24419f69e/JCC-47-0-g005.jpg) ** FIGURE 3 ** The intercalated complex optimized with… ** FIGURE 3 ** The intercalated complex optimized with (a) GFN1‐xTB and (b) GFN2‐xTB, respectively, overlayed on… **FIGURE 3** The intercalated complex optimized with (a) GFN1‐xTB and (b) GFN2‐xTB, respectively, overlayed on the PBE/def2‐SVP structure. All structures have a total charge of –1. [ ![FIGURE 4](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/8ebc41f62749/JCC-47-0-g011.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/c635855580fb/JCC-47-0-g011.jpg) ** FIGURE 4 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall… ** FIGURE 4 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall and SOC, but without TDA and the RI… **FIGURE 4** UV‐Vis spectra calculated with PBE0/x2c‐SVPall and SOC, but without TDA and the RI for (a) the isolated complex and (b) the intercalated complex. The compared structures were optimized with PBE/def2‐SVP (black) and PBEh‐3c (red). A FWHM of 0.3 eV was used to smear the spectra. [ ![FIGURE 5](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/f6f8736d7e17/JCC-47-0-g010.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/c8b8fb3d7b01/JCC-47-0-g010.jpg) ** FIGURE 5 ** UV‐Vis spectra for the intercalated… ** FIGURE 5 ** UV‐Vis spectra for the intercalated complex calculated with PBE0/x2c‐SVPall and SOC, but without… **FIGURE 5** UV‐Vis spectra for the intercalated complex calculated with PBE0/x2c‐SVPall and SOC, but without TDA and the RI. The compared structures were optimized with PBE/def2‐SVP in black and in red (a) GFN1‐xTB, (b) GFN2‐xTB. A FWHM of 0.3 eV was used to smear the spectra. [ ![FIGURE 6](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/dfe4a2478437/JCC-47-0-g007.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/01d077765e95/JCC-47-0-g007.jpg) ** FIGURE 6 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall… ** FIGURE 6 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall without TDA and the RI. Calculated with (black)… **FIGURE 6** UV‐Vis spectra calculated with PBE0/x2c‐SVPall without TDA and the RI. Calculated with (black) and without (red) SOC for (a) the isolated complex and (b) the intercalated complex. (c) and (d) are enlargements of band **1** (2.3–3.5 eV). The structures were optimized with PBE/def2‐SVP. A FWHM of 0.3 eV was used to smear the spectra. [ ![FIGURE 7](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/73d23106f79b/JCC-47-0-g008.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/293a711e8328/JCC-47-0-g008.jpg) ** FIGURE 7 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall… ** FIGURE 7 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall and SOC, but without the RI. Spectra calculated… **FIGURE 7** UV‐Vis spectra calculated with PBE0/x2c‐SVPall and SOC, but without the RI. Spectra calculated with (black) and without (red) TDA for (a) the isolated complex and (b) the intercalated complex. (c) and (d) are an enlargement of band **1** (2.3–3.5 eV). The structures were optimized with PBE/def2‐SVP. A FWHM of 0.3 eV was used to smear the spectra. [ ![FIGURE 8](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/37a6ef46c5c3/JCC-47-0-g001.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/31b89eed6d17/JCC-47-0-g001.jpg) ** FIGURE 8 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall… ** FIGURE 8 ** UV‐Vis spectra calculated with PBE0/x2c‐SVPall (black) and LC‐PBE/x2c‐SVPall (red) for (a) the isolated… **FIGURE 8** UV‐Vis spectra calculated with PBE0/x2c‐SVPall (black) and LC‐PBE/x2c‐SVPall (red) for (a) the isolated and (b) the intercalated complex without TDA and the RI. A FWHM of 0.3 eV was used to smear the spectra. All geometries were optimized with PBE/def2‐SVP. [ ![FIGURE 9](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/3cb59827b1ca/JCC-47-0-g002.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/294eeece90a4/JCC-47-0-g002.jpg) ** FIGURE 9 ** UV‐Vis spectra calculated with (a)… ** FIGURE 9 ** UV‐Vis spectra calculated with (a) PBE0/x2c‐SVPall and (b) LC‐PBE/x2c‐SVPall for the isolated (black)… **FIGURE 9** UV‐Vis spectra calculated with (a) PBE0/x2c‐SVPall and (b) LC‐PBE/x2c‐SVPall for the isolated (black) and intercalated (red) complex without TDA and the RI. A FWHM of 0.3 eV was used to smear the spectra. All geometries were optimized with PBE/def2‐SVP. [ ![FIGURE 10](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/d1488578256c/JCC-47-0-g009.gif) ](https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fcfb/13482300/f2c8bf41221d/JCC-47-0-g009.jpg) ** FIGURE 10 ** UV‐Vis spectra calculated with LC‐PBE… ** FIGURE 10 ** UV‐Vis spectra calculated with LC‐PBE [Image: see text] /x2c‐SVPall with SOC, TDA, and… **FIGURE 10** UV‐Vis spectra calculated with LC‐PBE [Image: see text] /x2c‐SVPall with SOC, TDA, and the RI. A FWHM of 0.3 eV was used to smear the spectra. All geometries were optimized with PBE/def2‐SVP. All figures (10) [See this image and copy
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