Questions tagged [nwchem]
For questions about the NWChem computational chemistry program.
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Is there a correct way for compiling and installing NWChem software with all modules from a source code on Linux Mint?
I have been trying to compile and install NWChem v6.8 from a source code on Linux Mint 21.2. According to instructions received from chatGPT, the following steps have to be done:
Install necessary ...
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Does NWChem support RI approximations in the MP2 part of double hybrids?
I abandoned the use of M11-L and instead turned to B2PLYP for my molecule in my previous question, as M11-L seemed in fact to be very poor for my application. Since B2PLYP contains MP2, I looked up ...
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How to properly compute volume bound by surface with uniform electronic density, from data in a cube file?
As a example, I ran the following DFT single point energy calculation on NWChem, to get a cube file with electron density data for 1.1.1-Propellane (the geometry was optimized beforehand):
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How to perform a DFT/def2-PPCBS extrapolation on NWChem [closed]
I'm planning to analyse an extremely complex molecule on NWChem(it's practically the only free computational package available package here, and the molecule is so large that running a seemingly ...
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Understanding emission spectra using TDDFT calculation
I did a TDDFT calculation to get the emission spectra of my molecule. Here are the first five roots for the emission calculation:
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Energy per unit cell in NWChem differs for different supercells despite the same k-points density
I try to compute the unit cell energy of the $\ce{Ti2CO2}$ MXene with NWchem.
Computing the 1x1 supercell with 4x4x1 K-points grid I got -1875 Ha.
Computing the 2x2 supercell with 2x2x1 K-points grid ...
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Understanding absorption spectra using TDDFT calculation in NWCHEM
I did a TDDFT calculation using B3LYP functional and ground state optimized structure in NWCHEM. The TDDFT portion of the output is the following:
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Calculating hyperpolarizability in NWChem
I'm trying to make a pipeline geometry optimization -> calculation of polarizability/hyperpolarizability. And NWChem seems pretty good for it, the only thing I can't understand its how to calculate ...
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What is the largest system that has been studied by the coupled cluster method?
This is parallel to the analogous question about the largest DFT calculation: What is the largest material that has been studied using density functional theory?
I assume we allow high performance ...
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