From daniel.konstantinovsky at yale.edu Thu Feb 10 18:20:15 2022 From: daniel.konstantinovsky at yale.edu (Daniel Konstantinovsky) Date: Thu, 10 Feb 2022 12:20:15 -0500 Subject: [ADF-LIST] embedded point charges Message-ID: Hello! I am very new to ADF, and I am wondering how to do a simple energy calculation with point charges around the molecule of interest. This is possible right? I've seen some examples in the manual but I'm not sure they are doing what I need to do. Is Frozen Density Embedding the same thing that I'm talking about? Thank you! Dan -------------- next part -------------- An HTML attachment was scrubbed... URL: From goumans at scm.com Thu Feb 10 21:43:04 2022 From: goumans at scm.com (Fedor Goumans) Date: Thu, 10 Feb 2022 21:43:04 +0100 Subject: [ADF-LIST] embedded point charges In-Reply-To: References: Message-ID: Hi Dan, If you just want simple point charges, here?s an example: https://www.scm.com/doc/ADF/Examples/Efield.PntQ_N2.html (2nd part of that run file adds 1 point charge, first part a homogeneous E field) You can also easily set this up in the GUI. If you want something more fancy, there are options with DRF and FQ, for which we do have a tutorial https://www.scm.com/doc/Tutorials/ElectronicStructureModelHamiltonians/DRF_and_QMFQ.html Frozen density embedding is DFT-in-DFT embedding so much more sophisticated still, where you embed in a frozen density of the surroundings. Usually FDE is used with freeze-and-thaw cycles to let all the fragments relax in their respective environments. Hope this helps, Kind regards, Fedor > On Feb 10, 2022, at 18:20, Daniel Konstantinovsky wrote: > > Hello! > > I am very new to ADF, and I am wondering how to do a simple energy calculation with point charges around the molecule of interest. This is possible right? I've seen some examples in the manual but I'm not sure they are doing what I need to do. Is Frozen Density Embedding the same thing that I'm talking about? > > Thank you! > Dan > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials -------------- next part -------------- An HTML attachment was scrubbed... URL: From pdadvari71 at gmail.com Thu Feb 24 02:55:06 2022 From: pdadvari71 at gmail.com (pouria dadvari) Date: Thu, 24 Feb 2022 09:55:06 +0800 Subject: [ADF-LIST] I can not save files with .adf format. Message-ID: Hello I subscribed for 1 month free trial of AMS software for windows, I use windows 7 64-bit, core i7 CPU(2GHz processor), but I can not save the file with .adf format. is it because this version is only a demo? -------------- next part -------------- An HTML attachment was scrubbed... URL: From goumans at scm.com Thu Feb 24 09:35:32 2022 From: goumans at scm.com (Fedor Goumans) Date: Thu, 24 Feb 2022 09:35:32 +0100 Subject: [ADF-LIST] I can not save files with .adf format. In-Reply-To: References: Message-ID: <42cb7f5f-2fcd-b7ce-1f0e-14762580efb4@scm.com> Hi, We have switched over to .ams https://www.scm.com/doc/ADF/General/Release_2021.html#what-s-new-in-adf-2020-1 The demo is fully functional. Any particular reason you need a .adf? If you want to use a previous version (not recommended), that's also possible with your 2021 demo license. Kind regards, Fedor On 24/02/2022 02:55, pouria dadvari wrote: > Hello > I subscribed for 1 month free trial of AMS software for windows, I use > windows 7 64-bit, core i7 CPU(2GHz processor), but I can not save the > file with .adf format. is it because this version is only a demo? > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials From xyuan at stu.xmu.edu.cn Thu Feb 24 10:23:56 2022 From: xyuan at stu.xmu.edu.cn (xyuan) Date: Thu, 24 Feb 2022 17:23:56 +0800 Subject: [ADF-LIST] (no subject) In-Reply-To: <42cb7f5f-2fcd-b7ce-1f0e-14762580efb4@scm.com> References: <42cb7f5f-2fcd-b7ce-1f0e-14762580efb4@scm.com> Message-ID: An HTML attachment was scrubbed... URL: From goumans at scm.com Thu Feb 24 10:37:22 2022 From: goumans at scm.com (Fedor Goumans) Date: Thu, 24 Feb 2022 10:37:22 +0100 Subject: [ADF-LIST] (no subject) In-Reply-To: References: <42cb7f5f-2fcd-b7ce-1f0e-14762580efb4@scm.com> Message-ID: <2a75291d-3ac4-becb-6a0e-e76772bf4835@scm.com> Hi Xuy, We process the request manually, typically aim to get back to you within two business days. Furthermore, in China, and other countries where we have a reseller, we forward the request to them and wait for their approval. Kind regards, Fedor On 24/02/2022 10:23, xyuan wrote: > Hi, > I applied for 1 month trial of ADF for linux ten hours ago, but i have > not received any approvement. > When can i receive it? > > Kind regards > xuy > xyuan at stu.xmu.edu.cn > Department of chemistry > Xiamen university > > > > On 2/24/2022 16:36?Fedor Goumans > wrote? > > Hi, > > We have switched over to .ams > https://www.scm.com/doc/ADF/General/Release_2021.html#what-s-new-in-adf-2020-1 > > The demo is fully functional. Any particular reason you need a > .adf? If > you want to use a previous version (not recommended), that's also > possible with your 2021 demo license. > > Kind regards, > > Fedor > > On 24/02/2022 02:55, pouria dadvari wrote: > > Hello > I subscribed for 1 month free trial of AMS software for > windows, I use > windows 7 64-bit, core i7 CPU(2GHz processor), but I can not > save the > file with .adf format. is it because this version is only a demo? > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist > > > -- > Dr. T. P. M. (Fedor) Goumans > Chief Customer Officer > Software for Chemistry & Materials BV > De Boelelaan 1083 > 1081 HV Amsterdam, The Netherlands > > https://www.scm.com > https://twitter.com/SCM_Amsterdam > https://www.linkedin.com/company/software-for-chemistry-&-materials > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist > > > _______________________________________________ > ADFlist mailing list > ADFlist at scm.com > https://lists.scm.com/mailman/listinfo/adflist -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials -------------- next part -------------- An HTML attachment was scrubbed... URL: