How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

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How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,890 1 View

Short Synthesis of Graphene Oxide from Natural Graphite Flakes?

I am in search of a modified Hummer's method, which can be used to synthesis graphene oxide within 6-8 hours. As I am a student it is not allowed for us to work after 5 in the laboratory. So I am...

01 August 2024 8,366 2 View

Some new emerging problems on application of RL for scheduling in IoT networks?

I have seen plenty of existing works on applied Reinforcement Learning (RL) policies for optimized scheduling in IoT networks including Q-learning, DQNs, and the newer ones including PPO for...

01 August 2024 8,753 2 View

How to make soil water characteristic curve using centrifuge?

We have no access of pressure plate apparatus

22 July 2024 3,488 2 View

What is the degassing temperature and time for biochar for BET surface area analysis if TGA is not possible?

Since BET and TGA both are very costly instruments and many places the facilities are not available (for large number of samples) hence a threshold degassing temperature and time is preferable

16 July 2024 8,112 2 View

Can we find the Gromacs version from XTC file or TRR?

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16 July 2024 7,203 2 View

Kraft lignin and MMA(Methyl meth acrylate) free radical polymerization for synthesis of thermoplastics?

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15 July 2024 9,825 1 View

Can we analyse RMSD for peptide-HLA docking and binding affinity for peptide-HLA to TCR docking, in a peptide-HLA-TCR docking ?

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11 July 2024 4,831 0 View

How to get discharge capacity of a bole well?

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10 July 2024 7,167 0 View

How do the complex dynamics of the oral microbiome interact with the host immune system affect periodontal disease development and treatment response?

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09 July 2024 7,922 1 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,614 1 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

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06 August 2024 1,895 1 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

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04 August 2024 8,996 1 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

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31 July 2024 631 4 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

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30 July 2024 3,351 1 View

How to prediction 2D to 3D aptamer?

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30 July 2024 6,793 0 View

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29 July 2024 4,224 2 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

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28 July 2024 9,165 2 View

Why in 2D image created by discovery studio 2021, the halogens appear as alkyl group?

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28 July 2024 733 0 View

Can we eliminate the stress singularity at the tip of the crack by manipulating the elastic constants?

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25 July 2024 9,974 3 View

Sivasanker K a

https://gaussian.com/field/

for Gaussian jobs,you have to put Opt=Z-Matrix Field=z-50 NoSymm

optimized the geometry in z-matrix coordinates with NoSymm sometimes to avoid dihedral errors

Anshika Gupta

Sivasanker K a Thank you for yor response. I am not able to decide how to select Z matrix.

you can use chemcraft