Save mcscf orbital info separately for further calculation?

Ekisei Lee

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Jul 5, 2025, 1:52:02 PMJul 5

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Hi Molpro community,

I am doing bond dissociation calculations, and I noticed that all orbital info is saved in one file solely. Is there a way I can, for example, 1.wfu for geom 1, 2.wfu for geom 2, so that I can run calculations based on these for higher level of theory?

Best,

Eki

peterso...@gmail.com

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Jul 6, 2025, 12:15:35 PMJul 6

to Ekisei Lee, molpro-user

Dear Eki,

You’ll want to save them on different records of file 2, e.g.,

3101.2 for geometry 1, 3102.2 for geometry 2, etc.

Regards, -Kirk

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Ekisei Lee

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Jul 9, 2025, 1:33:18 AMJul 9

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Hi Kirk,

Thank you for helping me out. I tried to save them separately, but unfortunately subsequent files are not saved correctly. I used directive "orbital 2140.2" for geom 1, "orbital 2411.2" for geom 2 and so on, but in the output file, for example geom 13, there is only 2410.2 marked as MCSCF. The rests are saved as MCVECT as shown in attached figure.

Best,

Eki

peterso...@gmail.com

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Jul 9, 2025, 9:31:29 AMJul 9

to Ekisei Lee, molpro-user

Hi Eki,

Have you tried taking the guess from those vectors, i.e., start,2410.2 ?

Best, -Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Ekisei Lee <ekis...@gmail.com>
Date: Tuesday, July 8, 2025 at 10:33 PM
To: molpro-user <molpr...@googlegroups.com>
Subject: Re: [molpro-user] Save mcscf orbital info separately for further calculation?

Hi Kirk,

Thank you for helping me out. I tried to save them separately, but unfortunately subsequent files are not saved correctly. I used directive "orbital 2140.2" for geom 1, "orbital 2411.2" for geom 2 and so on, but in the output file, for example geom 13, there is only 2410.2 marked as MCSCF. The rests are saved as MCVECT as shown in attached figure.

Best,

Eki

On Sunday, July 6, 2025 at 12:15:35 PM UTC-4 peterso...@gmail.com wrote:

Dear Eki,

You’ll want to save them on different records of file 2, e.g.,

3101.2 for geometry 1, 3102.2 for geometry 2, etc.

Regards, -Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Ekisei Lee <ekis...@gmail.com>
Date: Saturday, July 5, 2025 at 10:52 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] Save mcscf orbital info separately for further calculation?
Hi Molpro community,
I am doing bond dissociation calculations, and I noticed that all orbital info is saved in one file solely. Is there a way I can, for example, 1.wfu for geom 1, 2.wfu for geom 2, so that I can run calculations based on these for higher level of theory?
Best,
Eki
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Ekisei Lee

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Jul 10, 2025, 3:41:05 PMJul 10

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Hi Kirk

I have, but that way the calculation will take forever until it reaches maxit=40. I do not think that is correct.

peterso...@gmail.com

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Jul 10, 2025, 4:02:59 PMJul 10

to Ekisei Lee, molpro-user

Hi Eki,

Can you include an example output file?

Best, -Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Ekisei Lee <ekis...@gmail.com>
Date: Thursday, July 10, 2025 at 12:41 PM
To: molpro-user <molpr...@googlegroups.com>
Subject: Re: [molpro-user] Save mcscf orbital info separately for further calculation?

Hi Kirk

I have, but that way the calculation will take forever until it reaches maxit=40. I do not think that is correct.

On Wednesday, July 9, 2025 at 9:31:29 AM UTC-4 peterso...@gmail.com wrote:

Hi Eki,

Have you tried taking the guess from those vectors, i.e., start,2410.2 ?

Best, -Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Ekisei Lee <ekis...@gmail.com>
Date: Tuesday, July 8, 2025 at 10:33 PM
To: molpro-user <molpr...@googlegroups.com>
Subject: Re: [molpro-user] Save mcscf orbital info separately for further calculation?
Hi Kirk,
Thank you for helping me out. I tried to save them separately, but unfortunately subsequent files are not saved correctly. I used directive "orbital 2140.2" for geom 1, "orbital 2411.2" for geom 2 and so on, but in the output file, for example geom 13, there is only 2410.2 marked as MCSCF. The rests are saved as MCVECT as shown in attached figure.
Best,
Eki

Error! Filename not specified.

On Sunday, July 6, 2025 at 12:15:35 PM UTC-4 peterso...@gmail.com wrote:
Dear Eki,

You’ll want to save them on different records of file 2, e.g.,

3101.2 for geometry 1, 3102.2 for geometry 2, etc.

Regards, -Kirk

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of Ekisei Lee <ekis...@gmail.com>
Date: Saturday, July 5, 2025 at 10:52 AM
To: molpro-user <molpr...@googlegroups.com>
Subject: [molpro-user] Save mcscf orbital info separately for further calculation?
Hi Molpro community,
I am doing bond dissociation calculations, and I noticed that all orbital info is saved in one file solely. Is there a way I can, for example, 1.wfu for geom 1, 2.wfu for geom 2, so that I can run calculations based on these for higher level of theory?
Best,
Eki
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Ekisei Lee

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Jul 18, 2025, 2:52:02 AMJul 18

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Hi Kirk,

Yes.

{multi;

start,2140.2;

closed,1;

occ,12;

maxiter,40;

noextra;

pspace,0.75;

failsafe;

config,csf;

wf,9,1,1;

!restrict,4,8,1.1,2.1,3.1,4.1

! restrict,6,7,2.1,3.1,4.1,5.1

restrict,-2,0, 6.1,7.1,8.1,9.1

! restrict,-2,0,10.1,11.1,12.1

! restrict,-4,0,10.1,11.1,12.1

! restrict,-6,0,10.1,11.1,12.1

!restrict,-1,0,10.1,11.1,12.1

!restrict,-3,0,10.1,11.1,12.1

!restrict,-5,0,10.1,11.1,12.1

restrict,-4,0, 6.1,7.1,8.1,9.1

restrict,-6,0, 6.1,7.1,8.1,9.1

restrict,-8,0, 6.1,7.1,8.1,9.1

state,7;

! dynw,1;

save,2142.2

}

I think this starts 2140.2 of previous from mcscf.wfu, and save new 2142.2 to mcscf.wfu. But It seems it does not work.