From owner-chemistry@ccl.net Mon Jun 9 12:39:01 2025 From: "Anna Krylov anna.i.krylov[#]gmail.com" To: CCL Subject: CCL: New quantum chemistry tools and resources available: Q-Chem/Q-Cloud/AWS Message-Id: <-55315-250609113450-25681-iqgVrjHLQolQb+nYzlVZIg#server.ccl.net> X-Original-From: Anna Krylov Content-Type: multipart/alternative; boundary="00000000000076426c063725515d" Date: Mon, 9 Jun 2025 08:34:28 -0700 MIME-Version: 1.0 Sent to CCL by: Anna Krylov [anna.i.krylov=gmail.com] --00000000000076426c063725515d Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Colleagues, Q-Chem 6.3 release is out =E2=80=94 and it contains a number of features th= at might be of interest to you: - Robust SCF, a sophisticated new "black-box" multi-stage algorithm that provides robust convergence for HF and DFT; - Improvements to DFT performance; - New analysis tools, such as Broken Bond Orbitals, TDDFT charge-transfer metrics, and ALMO (MSDFT) diabatic coupling calculations with =E2=88=86SCF = excited states; - New methods for modeling spectroscopy, including several methods for modeling Auger decay; - New methods for open-shell species, including complex-valued RI- EOM-CCSD, spin-orbit coupling effects in EOM-DEA/DIP, and EOM- DIP/DEA-CCSD gradients; - More many-body methods: CC2 with size-consistent Brillouin-Wigner partitioning, and EOM-CCSDT for EE, SF, IP, EA, DIP, and DEA. The list of highlighted features: https://www.q-chem.com/explore/qc63/ To learn more - consult the online manual: https://manual.q-chem.com/latest/ or visit Q-Chem's user support forum: https://talk.q-chem.com/ The Forum has many useful educational materials, a collection of how-tos, and answers to common questions. Finally, *if you have an ambitious project involving large-scale quantum chemistry calculations, consider using AWS cloud.* *Q-Chem has a new tool, Q-Cloud, to access and manage the cloud: * https//q-chem.com/explore/qcloud To test the waters, AWS gives grants for pilot projects to academics and non-profits: https://aws.amazon.com/grants These are given on a rolling basis. Another type of AWS grants even includes research support, in addition to free time (AWS credits): https://www.amazon.science/research-awards/call-for-proposals/think-big-cal= l-for-proposals-spring-2025 With best regards, Anna. Think Big call for proposals =E2=80=94 Spring 2025 - Amazon Science About this CFP. Amazon invites ambitious research proposals that align with our commitment to transformative innovation. Guided by our leadership principle to Think Big - looking around corners and creating bold direction that inspires results - we seek proposals across all scientific disciplines with visionary, pioneering ideas. www.amazon.science - --00000000000076426c063725515d Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Colleagues,

Q-Chem 6.3 release is out =E2=80=94 and it contains a number of features th= at might be of interest to you:

- Robust SCF, a sophisticated new "black-box" multi-stage algorit= hm that provides robust convergence for HF and DFT;=C2=A0
- Improvements to DFT performance;=C2=A0
- New analysis tools, such as Broken Bond Orbitals, TDDFT charge-transfer m= etrics, and ALMO (MSDFT) diabatic coupling calculations with =E2=88=86SCF e= xcited states;=C2=A0
- New methods for modeling spectroscopy, including several methods for mode= ling Auger decay;=C2=A0
- New methods for open-shell species, including complex-valued RI- EOM-CCSD= , spin-orbit coupling effects in EOM-DEA/DIP, and EOM- DIP/DEA-CCSD gradien= ts;=C2=A0
- More many-body methods: CC2 with size-consistent Brillouin-Wigner partiti= oning, and EOM-CCSDT for EE, SF, IP, EA, DIP, and DEA.
=E2=80=A8
The list of highlighted features:=C2=A0
To learn more - consult the online manual:=E2=80=A8
or visit Q-Chem's user support forum:=C2=A0
The Forum has many useful educational materials, a collection of how-tos, a= nd answers to common questions.=C2=A0

Finally, if you have an ambitious project involving large-scale quantum = chemistry calculations, consider using AWS cloud.=C2=A0Q-Chem has a = new tool, Q-Cloud, to access and manage the cloud:=C2=A0
To test the waters, AWS gives grants for pilot projects to academics and no= n-profits: =C2=A0https://aws.amazon.com/grants
These are given on a rolling basis.
Another type of AWS grants even includes research support, in addition to f= ree time (AWS credits):

With best regards,
Anna.=C2=A0

3D""
Think Big call for proposals =E2=80=94 Spr= ing 2025 - Amazon Science
About this CFP. Amazon invites ambitious research proposals that align with= our commitment to transformative innovation. Guided by our leadership prin= ciple to Think Big - looking around corners and creating bold direction tha= t inspires results - we seek proposals across all scientific disciplines with visionary, pioneering ideas.
www.amazon.science
-
--00000000000076426c063725515d--