Comments (3)
@jbecca You need xfine grid in the hessian input section and you need to be very strict in the geometry optimization. Have a look at the attached input and output files
fufu.nw.txt
fufu.output.txt
from nwchem.
@edoapra Is the xfine grid something that should always be set for calculating the analytical frequencies? I would have normally assumed that any grid or numerical instability would have shown up first in the finite difference hessian method.
Thanks for the help on this.
from nwchem.
@jbecca No, the analytical frequencies are more likely to be affected by numerical issue, both in first determining the minimum and then in evaluating the hessian
from nwchem.
Related Issues (20)
- pyqa3: Segmentation fault on Python 3.12 HOT 7
- 7.2.1: a few tests fail with mpich during a fedora build HOT 11
- Run make clean without options/environment variables HOT 2
- Support build with unbundled libraries HOT 1
- Compilation 7.2.2 with gfortran or ifort HOT 3
- modelpotential input not processing bq elements
- wrong memory setup with floating point input
- x2c incompatible with cd fitting
- second derivatives modules and x2c
- Missing atoms in the .cube files HOT 4
- Looking for a 7.2.2 patch for: warning: implicit declaration of function ‘Py_SetProgramName’ HOT 6
- nwchem builds extremely slowly with gmake-4.4, and doesn't build in parallel HOT 1
- NWChem build takes 10+ hours to complete, and it ignores parallelization options HOT 17
- Error messages during build: bash: line 1: /usr/ports/science/nwchem/work/nwchem-7.2.2-release/src/tools/install/bin/ga-config: No such file or directory HOT 1
- dft-3d URL update HOT 2
- pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15 HOT 1
- Discrepancy between Energy difference in TDDFT calculations? HOT 2
- Inconsistency in naming convention of components of the quadrupole and octupole moments in TCE module HOT 4
- Compile error: /usr/bin/ld: cannot find -lga /usr/bin/ld: cannot find -larmci /usr/bin/ld: cannot find -lcomex HOT 5
- ESP charges error when using convergence fast HOT 3
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from nwchem.