Expected Behavior When running CCSD and DMET-CCSD o

Thank you for sharing this, <a class="user-mention notranslate" data-hovercard-type="u

Thank you for sharing this, <a class="user-mention notranslate" data-hove

Groovy, thanks! Works just fine now! <div class="snippet-clipboard-content notrans

[BUG] Unexpected Difference between CCSD and DMET-CCSD Energies with ECP about tangelo HOT 6 CLOSED

goodchemistryco commented on August 19, 2024

[BUG] Unexpected Difference between CCSD and DMET-CCSD Energies with ECP

from tangelo.

Comments (6)

ValentinS4t1qbit commented on August 19, 2024 1

Hello Joshua,

Just wanted to say we have not forgotten, we should be able to start having a look into it next week. In the meantime, please do not hesitate to try running using the current develop branch: I believe 2-3 PRs were related to DMET since the release of v0.3.4. These may address some of your issues, hopefully !

from tangelo.

jjgoings commented on August 19, 2024 1

Thanks! I tried the develop branch, but no luck so far:

		Fragment Number : #  1
		------------------------
		Fragment Energy = -41.24106646214541
		Number of Electrons in Fragment = 10.0
 	Iteration =  6
 	----------------

	SCF Occupancy Eigenvalues for Fragment Number : # 0
	[]

		Fragment Number : #  1
		------------------------
		Fragment Energy = -41.241066471945565
		Number of Electrons in Fragment = 9.999999999999998
 	*** DMET Cycle Done ***
 	DMET Energy ( a.u. ) =    -41.2410664719
 	Chemical Potential   =      0.0002166667
SCF energy (hartree): 	 -62.63753650865125
DMET energy (hartree): 	 -41.241066471945565
CCSD energy (hartree): 	 -62.77176583624041
Difference CCSD vs DMET-CCSD energies (hartree): 		 21.530699364294847

from tangelo.

ValentinS4t1qbit commented on August 19, 2024

Thank you for sharing this, @jjgoings . This is with Tangelo 0.3.4, installed from pip, correct ?

from tangelo.

jjgoings commented on August 19, 2024

Thank you for sharing this, @jjgoings . This is with Tangelo 0.3.4, installed from pip, correct ?

Yes, I used pip

from tangelo.

JamesB-1qbit commented on August 19, 2024

Hi Joshua,

It should be fixed now in develop. Thanks for your patience!

from tangelo.

jjgoings commented on August 19, 2024

Groovy, thanks! Works just fine now!

		Fragment Number : #  1
		------------------------
		Fragment Energy = -62.7717658343983
		Number of Electrons in Fragment = 10.0
 	*** DMET Cycle Done ***
 	DMET Energy ( a.u. ) =    -62.7717658344
 	Chemical Potential   =      0.0002000000
SCF energy (hartree): 	 -62.63753650865123
DMET energy (hartree): 	 -62.7717658343983
CCSD energy (hartree): 	 -62.771765836281965
Difference CCSD vs DMET-CCSD energies (hartree): 		 1.883663003354741e-09

from tangelo.

Recommend Projects