For CCSD(T) add separate entry for (T) contributions to cc_properties about qcschema HOT 2 CLOSED

molssi commented on June 19, 2024 1

For CCSD(T) add separate entry for (T) contributions to cc_properties

from qcschema.

Comments (2)

mattwelborn commented on June 19, 2024

Is this satisfied by

QCSchema/qcschema/dev/properties/cc_properties.py

Lines 47 to 60 in 54fabe9

    
           cc_properties['ccsd_prt_pr_correlation_energy'] = { 
        
               "type": 
        
               "number", 
        
               "description": 
        
               "The CCSD(T) correlation energy." 
        
           } 
        
           cc_properties['ccsd_prt_pr_total_energy'] = { 
        
               "type": 
        
               "number", 
        
               "description": 
        
               "The total CCSD(T) energy (CCSD(T) correlation energy + HF energy)." 
        
           }

from qcschema.

dgasmith commented on June 19, 2024

Yes.

from qcschema.

Related Issues (20)

Multiple conformations in a single file? HOT 16
Chemical identity information for non-QM packages HOT 35
Suggestion: support for YAML file format HOT 5
Request wavefunction data returns HOT 11
Multi-method properties HOT 8
Basis issue orderings HOT 5
Version 1 HOT 2
molecule extensions for zmat and efp
ordering of lists in Molecule schema HOT 10
Bot Integration
move "schema_*" fields into molecule schema HOT 1
add schema fields to molecule HOT 3
Wavefunction data HOT 7
QCSchema with PBC? HOT 22
Charges (AKA populations) HOT 2
Keeping QCSchema in sync with QCElemental HOT 20
multipole storage HOT 3
Additional tensorial properties: pair with QCEl#241 HOT 2
C-compatible QCSchema implementation HOT 7

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.

	cc_properties['ccsd_prt_pr_correlation_energy'] = {
	"type":
	"number",
	"description":
	"The CCSD(T) correlation energy."
	}

	cc_properties['ccsd_prt_pr_total_energy'] = {
	"type":
	"number",
	"description":
	"The total CCSD(T) energy (CCSD(T) correlation energy + HF energy)."
	}