How can MOLDEN and NBO files be generated using QUICK?

Question

How can MOLDEN and NBO files be generated using QUICK?

Closed this issue 2 years ago · 6 comments

Answer 1 · 2022-07-13T22:11:50.000Z

Hi @jimkress65, Thanks for reaching out. Unfortunately, this feature is currently not available in QUICK; but will be added down the line.

Answer 2 · 2022-07-13T23:41:51.000Z

Thank you for the reply. You might want to consider its implementation since the properties calculated by QUICK are few. With the MOLDEN file, many properties can be calculated using Multiwfn and similar programs. Also, some QC packages, e.g. ORCA, can use MOLDEN files as data sources for MO interchange. Jim Kress James Kress Ph.D., President The KressWorks® Institute An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation “Engineering The Cure” © (248) 573-5499 Learn More and Donate At: Website: <http://www.kressworks.org/> http://www.kressworks.org Confidentiality Notice | This e-mail message, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential or proprietary information. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, immediately contact the sender by reply e-mail and destroy all copies of the original message. From: Madushanka Manathunga ***@***.***> Sent: Wednesday, July 13, 2022 6:12 PM To: merzlab/QUICK ***@***.***> Cc: jimkress65 ***@***.***>; Mention ***@***.***> Subject: Re: [merzlab/QUICK] How can MOLDEN and NBO files be generated using QUICK? (Issue #251) Hi @jimkress65 <https://github.com/jimkress65> , Thanks for reaching out. Unfortunately, this feature is currently not available in QUICK; but will be added down the line. — Reply to this email directly, view it on GitHub <#251 (comment)> , or unsubscribe <https://github.com/notifications/unsubscribe-auth/AE5WARQRRDOUP37H2FGRYPTVT45LBANCNFSM53M6FZBA> . You are receiving this because you were mentioned. <https://github.com/notifications/beacon/AE5WARVGBJIONU7QZQVIBJLVT45LBA5CNFSM53M6FZBKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOI2HFAAQ.gif> Message ID: ***@***.*** ***@***.***> >

Answer 3 · 2022-07-13T23:45:32.000Z

Thank you for the reply. You might want to consider its implementation since the properties calculated by QUICK are few. With the MOLDEN file, many properties can be calculated using Multiwfn and similar programs. Also, some QC packages, e.g. ORCA, can use MOLDEN files as data sources for MO interchange. Here’s a link to a MOLDEN file format specification: https://www.theochem.ru.nl/molden/molden_format.html Jim Kress James Kress Ph.D., President The KressWorks® Institute An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation “Engineering The Cure” © (248) 573-5499 Learn More and Donate At: Website: <http://www.kressworks.org/> http://www.kressworks.org Confidentiality Notice | This e-mail message, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential or proprietary information. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, immediately contact the sender by reply e-mail and destroy all copies of the original message. From: Madushanka Manathunga ***@***.***> Sent: Wednesday, July 13, 2022 6:12 PM To: merzlab/QUICK ***@***.***> Cc: jimkress65 ***@***.***>; Mention ***@***.***> Subject: Re: [merzlab/QUICK] How can MOLDEN and NBO files be generated using QUICK? (Issue #251) Hi @jimkress65 <https://github.com/jimkress65> , Thanks for reaching out. Unfortunately, this feature is currently not available in QUICK; but will be added down the line. — Reply to this email directly, view it on GitHub <#251 (comment)> , or unsubscribe <https://github.com/notifications/unsubscribe-auth/AE5WARQRRDOUP37H2FGRYPTVT45LBANCNFSM53M6FZBA> . You are receiving this because you were mentioned. <https://github.com/notifications/beacon/AE5WARVGBJIONU7QZQVIBJLVT45LBA5CNFSM53M6FZBKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOI2HFAAQ.gif> Message ID: ***@***.*** ***@***.***> >

Answer 4 · 2022-07-14T00:15:19.000Z

Thanks for pointing this out and sharing the link. We will add this feature in next release.

Answer 5 · 2022-07-14T00:32:16.000Z

Glad I could help. It will make the QUICK/Amber combination much more useful for me and other users. Jim Kress James Kress Ph.D., President The KressWorks® Institute An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation “Engineering The Cure” © (248) 573-5499 Learn More and Donate At: Website: <http://www.kressworks.org/> http://www.kressworks.org Confidentiality Notice | This e-mail message, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential or proprietary information. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, immediately contact the sender by reply e-mail and destroy all copies of the original message. From: Madushanka Manathunga ***@***.***> Sent: Wednesday, July 13, 2022 8:15 PM To: merzlab/QUICK ***@***.***> Cc: jimkress65 ***@***.***>; Mention ***@***.***> Subject: Re: [merzlab/QUICK] How can MOLDEN and NBO files be generated using QUICK? (Issue #251) Thanks for pointing this out and sharing the link. We will add this feature in next release. — Reply to this email directly, view it on GitHub <#251 (comment)> , or unsubscribe <https://github.com/notifications/unsubscribe-auth/AE5WARTXKQRPNVKMNXH7C33VT5L2DANCNFSM53M6FZBA> . You are receiving this because you were mentioned. <https://github.com/notifications/beacon/AE5WARXMSFGYNLRTGRXTTDDVT5L2DA5CNFSM53M6FZBKYY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOI2HWQPA.gif> Message ID: ***@***.*** ***@***.***> >

Answer 6 · 2022-09-30T01:45:36.000Z

Hi @jimkress65, we have implemented this feature and is available in the latest quick master branch. Can you please check? You just have to add EXPORT=MOLDEN into your input file. Thanks!