molden file from turbomole
Closed this issue · 7 comments
angelikac86 commented
I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for the calculations and to obtain the .molden file. When I use M2A to generate the .47 file, and then run it for an NBO7 calculation, the NBO7 output indicates that I have a restricted open shell system. Therefore, instead of showing all the molecular orbitals with an occupancy of 1, it shows them with an occupancy of 2 (except for the singly occupied according to restricted open shell). Is there a keyword that I can use in the .molden file that I can specify that I'm using unrestricted open-shell so that I can generate the correct .47 file?
molden file example:
example of NBO7 output, occupancy:
zorkzou commented
Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
(which will be generated on the first run), then the alpha and beta density
matrices will be printed separately.
…On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***> wrote:
I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for the
calculations and to obtain the .molden file. When I use M2A to generate the
.47 file, and then run it for an NBO7 calculation, the NBO7 output
indicates that I have a restricted open shell system. Therefore, instead of
showing all the molecular orbitals with an occupancy of 1, it shows them
with an occupancy of 2 (except for the singly occupied according to
restricted open shell). Is there a keyword that I can use in the .molden
file that I can specify that I'm using unrestricted open-shell so that I
can generate the correct .47 file?
molden file example:
[image: Uploading molden.png…]
example of NBO7 output, occupancy:
[image: occupancy]
<https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
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angelikac86 commented
Hi! I tried that but it didn’t really change anything.
From: Wenli Zou<mailto:notifications@github.com>
Sent: 15 June 2020 05:06
To: zorkzou/Molden2AIM<mailto:Molden2AIM@noreply.github.com>
Cc: angelikac86<mailto:angelikac15@hotmail.com>; Author<mailto:author@noreply.github.com>
Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
(which will be generated on the first run), then the alpha and beta density
matrices will be printed separately.
On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***> wrote:
I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for the
calculations and to obtain the .molden file. When I use M2A to generate the
.47 file, and then run it for an NBO7 calculation, the NBO7 output
indicates that I have a restricted open shell system. Therefore, instead of
showing all the molecular orbitals with an occupancy of 1, it shows them
with an occupancy of 2 (except for the singly occupied according to
restricted open shell). Is there a keyword that I can use in the .molden
file that I can specify that I'm using unrestricted open-shell so that I
can generate the correct .47 file?
molden file example:
[image: Uploading molden.png…]
example of NBO7 output, occupancy:
[image: occupancy]
<https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
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zorkzou commented
Some versions of NBO require #MO(alpha) = #MO(beta) = #basis, which is
also checked by m2a.
Would you please send me your molden file?
…On 6/24/20, angelikac86 ***@***.***> wrote:
Hi! I tried that but it didn’t really change anything.
From: Wenli ***@***.***>
Sent: 15 June 2020 05:06
To: ***@***.***>
Cc: ***@***.***>;
***@***.***>
Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
(which will be generated on the first run), then the alpha and beta
density
matrices will be printed separately.
On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***>
wrote:
> I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for
> the
> calculations and to obtain the .molden file. When I use M2A to generate
> the
> .47 file, and then run it for an NBO7 calculation, the NBO7 output
> indicates that I have a restricted open shell system. Therefore, instead
> of
> showing all the molecular orbitals with an occupancy of 1, it shows them
> with an occupancy of 2 (except for the singly occupied according to
> restricted open shell). Is there a keyword that I can use in the .molden
> file that I can specify that I'm using unrestricted open-shell so that I
> can generate the correct .47 file?
> molden file example:
> [image: Uploading molden.png…]
>
> example of NBO7 output, occupancy:
> [image: occupancy]
> <https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
>
> —
> You are receiving this because you are subscribed to this thread.
> Reply to this email directly, view it on GitHub
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angelikac86 commented
Hi, I have attach a molden file for simple case (just neptunyl Np(V)O2) of an unrestricted open shell case. If you can make it work for this one, then it will probably work for my larger systems. Thank you so much, I really appreciate your help very much.
Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows 10
From: Wenli Zou<mailto:notifications@github.com>
Sent: 24 June 2020 03:59
To: zorkzou/Molden2AIM<mailto:Molden2AIM@noreply.github.com>
Cc: angelikac86<mailto:angelikac15@hotmail.com>; Author<mailto:author@noreply.github.com>
Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
Some versions of NBO require #MO(alpha) = #MO(beta) = #basis, which is
also checked by m2a.
Would you please send me your molden file?
On 6/24/20, angelikac86 ***@***.***> wrote:
Hi! I tried that but it didn’t really change anything.
From: Wenli ***@***.***>
Sent: 15 June 2020 05:06
To: ***@***.***>
Cc: ***@***.***>;
***@***.***>
Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
(which will be generated on the first run), then the alpha and beta
density
matrices will be printed separately.
On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***>
wrote:
> I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for
> the
> calculations and to obtain the .molden file. When I use M2A to generate
> the
> .47 file, and then run it for an NBO7 calculation, the NBO7 output
> indicates that I have a restricted open shell system. Therefore, instead
> of
> showing all the molecular orbitals with an occupancy of 1, it shows them
> with an occupancy of 2 (except for the singly occupied according to
> restricted open shell). Is there a keyword that I can use in the .molden
> file that I can specify that I'm using unrestricted open-shell so that I
> can generate the correct .47 file?
> molden file example:
> [image: Uploading molden.png…]
>
> example of NBO7 output, occupancy:
> [image: occupancy]
> <https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
>
> —
> You are receiving this because you are subscribed to this thread.
> Reply to this email directly, view it on GitHub
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zorkzou commented
Hi, I didn't receive you molden file. Please also send it to
zouwl@nwu.edu.cn. Thank you!
…On 6/24/20, angelikac86 ***@***.***> wrote:
Hi, I have attach a molden file for simple case (just neptunyl Np(V)O2) of
an unrestricted open shell case. If you can make it work for this one, then
it will probably work for my larger systems. Thank you so much, I really
appreciate your help very much.
Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows
10
From: Wenli ***@***.***>
Sent: 24 June 2020 03:59
To: ***@***.***>
Cc: ***@***.***>;
***@***.***>
Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
Some versions of NBO require #MO(alpha) = #MO(beta) = #basis, which is
also checked by m2a.
Would you please send me your molden file?
On 6/24/20, angelikac86 ***@***.***> wrote:
> Hi! I tried that but it didn’t really change anything.
>
>
>
> From: Wenli ***@***.***>
> Sent: 15 June 2020 05:06
> To: ***@***.***>
> Cc: ***@***.***>;
> ***@***.***>
> Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
>
> Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
> (which will be generated on the first run), then the alpha and beta
> density
> matrices will be printed separately.
>
> On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***>
> wrote:
>
>> I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for
>> the
>> calculations and to obtain the .molden file. When I use M2A to generate
>> the
>> .47 file, and then run it for an NBO7 calculation, the NBO7 output
>> indicates that I have a restricted open shell system. Therefore,
>> instead
>> of
>> showing all the molecular orbitals with an occupancy of 1, it shows
>> them
>> with an occupancy of 2 (except for the singly occupied according to
>> restricted open shell). Is there a keyword that I can use in the
>> .molden
>> file that I can specify that I'm using unrestricted open-shell so that
>> I
>> can generate the correct .47 file?
>> molden file example:
>> [image: Uploading molden.png…]
>>
>> example of NBO7 output, occupancy:
>> [image: occupancy]
>> <https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
>>
>> —
>> You are receiving this because you are subscribed to this thread.
>> Reply to this email directly, view it on GitHub
>> <#8>, or unsubscribe
>> <https://github.com/notifications/unsubscribe-auth/ADRIFB33FWEH57JOTDHKQS3RWRRHFANCNFSM4N5JUWRQ>
>> .
>>
>
>
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zorkzou commented
Hi Angelika,
I just found there was a typo in my first reply. nbopro=1 in m2a.ini
may solve your problem.
Best regards,
Wenli
…On 6/24/20, ZOUWL ***@***.***> wrote:
Hi, I didn't receive you molden file. Please also send it to
***@***.*** Thank you!
On 6/24/20, angelikac86 ***@***.***> wrote:
> Hi, I have attach a molden file for simple case (just neptunyl Np(V)O2)
> of
> an unrestricted open shell case. If you can make it work for this one,
> then
> it will probably work for my larger systems. Thank you so much, I really
> appreciate your help very much.
>
> Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows
> 10
>
> From: Wenli ***@***.***>
> Sent: 24 June 2020 03:59
> To: ***@***.***>
> Cc: ***@***.***>;
> ***@***.***>
> Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
>
> Some versions of NBO require #MO(alpha) = #MO(beta) = #basis, which is
> also checked by m2a.
> Would you please send me your molden file?
>
> On 6/24/20, angelikac86 ***@***.***> wrote:
>> Hi! I tried that but it didn’t really change anything.
>
>>
>
>>
>
>>
>
>> From: Wenli ***@***.***>
>
>> Sent: 15 June 2020 05:06
>
>> To: ***@***.***>
>
>> Cc: ***@***.***>;
>> ***@***.***>
>
>> Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
>
>>
>
>> Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
>
>> (which will be generated on the first run), then the alpha and beta
>> density
>
>> matrices will be printed separately.
>
>>
>
>> On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***>
>
>> wrote:
>
>>
>
>>> I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for
>>> the
>
>>> calculations and to obtain the .molden file. When I use M2A to generate
>>> the
>
>>> .47 file, and then run it for an NBO7 calculation, the NBO7 output
>
>>> indicates that I have a restricted open shell system. Therefore,
>>> instead
>>> of
>
>>> showing all the molecular orbitals with an occupancy of 1, it shows
>>> them
>
>>> with an occupancy of 2 (except for the singly occupied according to
>
>>> restricted open shell). Is there a keyword that I can use in the
>>> .molden
>
>>> file that I can specify that I'm using unrestricted open-shell so that
>>> I
>
>>> can generate the correct .47 file?
>
>>> molden file example:
>
>>> [image: Uploading molden.png…]
>
>>>
>
>>> example of NBO7 output, occupancy:
>
>>> [image: occupancy]
>
>>> <https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
>
>>>
>
>>> —
>
>>> You are receiving this because you are subscribed to this thread.
>
>>> Reply to this email directly, view it on GitHub
>
>>> <#8>, or unsubscribe
>
>>> <https://github.com/notifications/unsubscribe-auth/ADRIFB33FWEH57JOTDHKQS3RWRRHFANCNFSM4N5JUWRQ>
>
>>> .
>
>>>
>
>>
>
>>
>
>> —
>
>> You are receiving this because you authored the thread.
>
>> Reply to this email directly, view it on
>> GitHub<#8 (comment)>,
>> or
>> unsubscribe<https://github.com/notifications/unsubscribe-auth/AP6MGXPYH5W4L5EOP3TDUZDRWWM5BANCNFSM4N5JUWRQ>.
>
>>
>
>>
>
>>
>
>> --
>
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>
>> Reply to this email directly or view it on GitHub:
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angelikac86 commented
Thank you Wenli, it worked finally!! Thank you so much!
Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows 10
From: Wenli Zou<mailto:notifications@github.com>
Sent: 25 June 2020 06:43
To: zorkzou/Molden2AIM<mailto:Molden2AIM@noreply.github.com>
Cc: angelikac86<mailto:angelikac15@hotmail.com>; Author<mailto:author@noreply.github.com>
Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
Hi Angelika,
I just found there was a typo in my first reply. nbopro=1 in m2a.ini
may solve your problem.
Best regards,
Wenli
On 6/24/20, ZOUWL ***@***.***> wrote:
Hi, I didn't receive you molden file. Please also send it to
***@***.*** Thank you!
On 6/24/20, angelikac86 ***@***.***> wrote:
> Hi, I have attach a molden file for simple case (just neptunyl Np(V)O2)
> of
> an unrestricted open shell case. If you can make it work for this one,
> then
> it will probably work for my larger systems. Thank you so much, I really
> appreciate your help very much.
>
> Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for
> Windows
> 10
>
> From: Wenli ***@***.***>
> Sent: 24 June 2020 03:59
> To: ***@***.***>
> Cc: ***@***.***>;
> ***@***.***>
> Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
>
> Some versions of NBO require #MO(alpha) = #MO(beta) = #basis, which is
> also checked by m2a.
> Would you please send me your molden file?
>
> On 6/24/20, angelikac86 ***@***.***> wrote:
>> Hi! I tried that but it didn’t really change anything.
>
>>
>
>>
>
>>
>
>> From: Wenli ***@***.***>
>
>> Sent: 15 June 2020 05:06
>
>> To: ***@***.***>
>
>> Cc: ***@***.***>;
>> ***@***.***>
>
>> Subject: Re: [zorkzou/Molden2AIM] molden file from turbomole (#8)
>
>>
>
>> Hi! If you are using the 5.0 version, you may set carsph=1 in m2a.ini
>
>> (which will be generated on the first run), then the alpha and beta
>> density
>
>> matrices will be printed separately.
>
>>
>
>> On Sun, Jun 14, 2020 at 1:58 PM angelikac86 ***@***.***>
>
>> wrote:
>
>>
>
>>> I have an open shell system (Unrestricted-DFT) and I use TURBOMOLE for
>>> the
>
>>> calculations and to obtain the .molden file. When I use M2A to generate
>>> the
>
>>> .47 file, and then run it for an NBO7 calculation, the NBO7 output
>
>>> indicates that I have a restricted open shell system. Therefore,
>>> instead
>>> of
>
>>> showing all the molecular orbitals with an occupancy of 1, it shows
>>> them
>
>>> with an occupancy of 2 (except for the singly occupied according to
>
>>> restricted open shell). Is there a keyword that I can use in the
>>> .molden
>
>>> file that I can specify that I'm using unrestricted open-shell so that
>>> I
>
>>> can generate the correct .47 file?
>
>>> molden file example:
>
>>> [image: Uploading molden.png…]
>
>>>
>
>>> example of NBO7 output, occupancy:
>
>>> [image: occupancy]
>
>>> <https://user-images.githubusercontent.com/66896733/84585633-c322d500-ae09-11ea-9750-da9d8ce062cd.png>
>
>>>
>
>>> —
>
>>> You are receiving this because you are subscribed to this thread.
>
>>> Reply to this email directly, view it on GitHub
>
>>> <#8>, or unsubscribe
>
>>> <https://github.com/notifications/unsubscribe-auth/ADRIFB33FWEH57JOTDHKQS3RWRRHFANCNFSM4N5JUWRQ>
>
>>> .
>
>>>
>
>>
>
>>
>
>> —
>
>> You are receiving this because you authored the thread.
>
>> Reply to this email directly, view it on
>> GitHub<#8 (comment)>,
>> or
>> unsubscribe<https://github.com/notifications/unsubscribe-auth/AP6MGXPYH5W4L5EOP3TDUZDRWWM5BANCNFSM4N5JUWRQ>.
>
>>
>
>>
>
>>
>
>> --
>
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