Correlated methods: MP2, CC2, CCSD, RPA (ricc2, rimp2, mpgrad, ccsdf12, pnoccsd, rirpa)

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September 13, 2026, 12:53:10 PM

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Correlated methods: MP2, CC2, CCSD, RPA (ricc2, rimp2, mpgrad, ccsdf12, pnoccsd, rirpa)

MP2, SCS-MP2, CC2, ADC(2), CCSD(T), F12, PNO methods and RPA.

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Last post

Total CC nergy of an excited state

Started by shafikoff16

Replies: 0
Views: 36,293

March 26, 2026, 09:22:08 PM
by shafikoff16

Including COSMO in two-photon absorption calculations

Started by pharmd

Replies: 0
Views: 44,728

November 29, 2025, 10:49:14 AM
by pharmd

ROHF and semicanonicalization with pno-ccsd

Started by fsymalla

Replies: 1
Views: 60,883

October 30, 2025, 02:02:40 PM
by christof.haettig

COSMO-ADC(2) excited gradients

Started by tdejon

Replies: 1
Views: 58,792

March 11, 2025, 05:19:53 PM
by fsymalla

Printing configurations with smaller weights for excited states in ricc2 calc.

Started by evgeniy

Replies: 0
Views: 47,814

March 06, 2025, 06:43:57 PM
by evgeniy

Calculating only particular higher-lying excited states (S3-S6) with ADC2/CC2

Started by evgeniy

Replies: 2
Views: 61,291

March 06, 2025, 06:32:21 PM
by evgeniy

Getting MP2 or CC2 gradients for S0 in the gradient file without jobex script

Started by evgeniy

Replies: 2
Views: 63,344

November 08, 2024, 12:40:13 PM
by evgeniy

spin orbit coupling between excited singlet and triplet states

Started by anpanda

Replies: 1
Views: 72,539

March 24, 2024, 05:42:42 PM
by christof.haettig

frequency mismatch in cc density module

Started by xiang

Replies: 6
Views: 103,848

March 24, 2024, 05:41:41 PM
by christof.haettig

Queerness/Issue observed with RI-basis set

Started by evgeniy

Replies: 2
Views: 70,795

March 24, 2024, 05:37:46 PM
by christof.haettig

(T) bit of CCSD(T) calculation taking forever

Started by martijn

Replies: 4
Views: 112,253

March 24, 2024, 05:23:02 PM
by christof.haettig

CCSD(T)-pVTZ calculations with BSSE correction

Started by marcen

Replies: 1
Views: 68,842

March 24, 2024, 05:15:16 PM
by christof.haettig

There is at least one positive pair energy in the explicitly correlated part!

Started by prasanta13

Replies: 1
Views: 64,572

March 24, 2024, 05:13:05 PM
by christof.haettig

CCSD single and doubles amplitudes

Started by prasanta13

Replies: 1
Views: 67,762

March 24, 2024, 05:02:11 PM
by christof.haettig

Two particle density matrix generation

Started by prasanta13

Replies: 1
Views: 67,680

March 24, 2024, 04:58:58 PM
by christof.haettig

Geometry optimization of the lowest triplet state

Started by lasermichel

Replies: 5
Views: 96,604

March 24, 2024, 04:53:44 PM
by christof.haettig

CC2 with COSMO for excited states

Started by user20212707

Replies: 3
Views: 72,569

March 24, 2024, 04:37:03 PM
by christof.haettig

CCSDF12 for SO2 - basis set?

Started by fhim300

Replies: 3
Views: 76,410

January 16, 2024, 04:15:20 PM
by yannickf

how to use sigma functionals in TM 7.8

Started by fsymalla

Replies: 3
Views: 106,708

January 12, 2024, 12:21:10 PM
by yannickf

CCSD(F12) and temporary directory (ccsdf12, TM V7.5.1)

Started by Robin1991

Replies: 1
Views: 62,439

October 12, 2023, 09:16:32 PM
by Robin1991

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