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Bengaluru: July 03, 2020 at 01:13AM

TURBOMOLE is a powerful Quantum Chemistry (QC) program package and one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and fu...
radless gives only two points in abs. spectra Hi all, just ran radless for the first time. I proceeded as the manual suggests and optimized gs and ex.-state then I id the vibrational analysis for both states and copied (and renamed in case of gs) both control, coord, vibspectrum and vibnormal_norm... Source: TM Forum
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Bengaluru: July 02, 2020 at 09:17PM

TURBOMOLE is a powerful Quantum Chemistry (QC) program package and one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and fu...
Re: COSMO-RI-ADC(2) optimisations. It was for geometry optimisations, I had previously looked at the paper you sent and thought that gradients were already implemented in TMv7.4.1. Thanks for answering my query. Regards, Andrew Source: TM Forum
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Bengaluru: July 02, 2020 at 04:17PM

TURBOMOLE is a powerful Quantum Chemistry (QC) program package and one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and fu...
Re: Cannot converge S1 CC/cc-pVTZ with S0 MP2/cc-pVTZ geometry Hello Uwe, I found out what was wrong. I prepared input using TMolex and coord file from the S0 geometry. I did it two times: 1) importing coordinates directly from coordinates file into new input 2) generating .xyz from coordinates file and then impo... Source: TM Forum
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Bengaluru: July 02, 2020 at 12:17AM

TURBOMOLE is a powerful Quantum Chemistry (QC) program package and one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and fu...
Re: COSMO-RI-ADC(2) optimisations. What exactly do you mean with 'optimisation'? The calculation of excitation energies or geometry optimizations? The first one is implemented in the flavor (PTED) published some years back by Lunkenheimer & Köhn. The gradients published by Khani et al. ... Source: TM Forum
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Bengaluru: July 02, 2020 at 12:17AM

TURBOMOLE is a powerful Quantum Chemistry (QC) program package and one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and fu...
Re: Cannot converge S1 CC/cc-pVTZ with S0 MP2/cc-pVTZ geometry Hello from what I can see from your output, the shortest distance between two atoms is an O-H bond of 182 pm. To me this looks like a mismatch of units and the coordinates are probably in Angstroem and not in atomic units? Uwe Source: TM Forum
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Bengaluru: July 01, 2020 at 04:17PM

Schedule an appointment
We are hosting weekly meetings for Q&A, discussions, training and demos. Feel free to pick you date and time w.r.t your area of interest. Please contact us if you have any queries on booking slots. https://ift.tt/3eMhrPW #zastra #webinar #training #live
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Bengaluru: July 01, 2020 at 06:51AM