Groups

dirac-users

1–30 of 1048

Mailing list for DIRAC users.
(See http://www.diracprogram.org for more information.)
To join the mailing list, you must first log in to your google account, then a join-the-group button will appear. If you also send an e-mail to hjj@sdu.dk, we will discover your request to join faster.

NB! if you have problem with a Dirac calculation, please attach an output file showing your problem.

(Do not also attach input files, the output file contains a copy of the input files.)

0 selected

Hans Jørgen Aagaard Jensen

Nov 11

SV: DIRAC KR-MCSCF problem

Dear Ruairi, I have now accepted your request to become a member of dirac-users. Unfortunately, we

unread,

SV: DIRAC KR-MCSCF problem

Dear Ruairi, I have now accepted your request to become a member of dirac-users. Unfortunately, we

Nov 11

Kenneth Dyall, … Stephan P. A. Sauer4

Oct 5

Dyall 5z basis sets for the s block

Dear Ken, that is great news! Thanks a lot for generating them. Mvh / Best wishes / Mit freundlichen

unread,

Dyall 5z basis sets for the s block

Dear Ken, that is great news! Thanks a lot for generating them. Mvh / Best wishes / Mit freundlichen

Oct 5

Oct 3

NaN Error on new GASCIP KRCI on DIRAC25

Dear DIRAC Developer, I was trying to run KRCI calculation for CH2BrI^+ on DIRAC using GASCIP. Before

unread,

NaN Error on new GASCIP KRCI on DIRAC25

Dear DIRAC Developer, I was trying to run KRCI calculation for CH2BrI^+ on DIRAC using GASCIP. Before

Oct 3

Balogh Szabolcs, … Hans Jørgen Aagaard Jensen11

Sep 24

Some tchnical questions (.INTFLG, xyz)

Yes, Dirac calculated the molecular gradients analytically. This is NOT related to convergence in 4

unread,

Some tchnical questions (.INTFLG, xyz)

Yes, Dirac calculated the molecular gradients analytically. This is NOT related to convergence in 4

Sep 24

srinivasa...@gmail.com

Sep 12

Linearized coupled cluster using Dirac

Dear All, As a part of an ongoing work in our group, we wanted to obtained amplitudes from linearized

unread,

Linearized coupled cluster using Dirac

Dear All, As a part of an ongoing work in our group, we wanted to obtained amplitudes from linearized

Sep 12

Peterson, Kirk A, … peterso...@gmail.com3

Sep 10

open shell atoms with X2Cmmf + CCSD(T) ?

Hi Miro, It is my understanding from a previous conversation on this list (Johann P.) that

unread,

open shell atoms with X2Cmmf + CCSD(T) ?

Hi Miro, It is my understanding from a previous conversation on this list (Johann P.) that

Sep 10

Balogh Szabolcs, Miroslav Iliaš2

Sep 7

Segmentation fault

Hello, without knowing details, with IntelMPI+MKL you can do the 64-bit integers installation of

unread,

Segmentation fault

Hello, without knowing details, with IntelMPI+MKL you can do the 64-bit integers installation of

Sep 7

ANKUSH THAKUR, Andre Gomes3

Aug 22

EOMCC excitation energies calculations

Dear Andre, Thank you very much for your reply. Regards, Ankush On Tuesday, August 19, 2025 at 4:18:

unread,

EOMCC excitation energies calculations

Dear Andre, Thank you very much for your reply. Regards, Ankush On Tuesday, August 19, 2025 at 4:18:

Aug 22

Balogh Szabolcs, … Miroslav Iliaš4

Aug 22

Thank you both! My colleague is working on the installation on our cluster and after holidays i will

unread,

Thank you both! My colleague is working on the installation on our cluster and after holidays i will

Aug 22

MUSKAN BEGOM, … stefan8

Aug 20

Dear Muskan, the problem is that you are looking at the MNF basis set file which is generated by the

unread,

Dear Muskan, the problem is that you are looking at the MNF basis set file which is generated by the

Aug 20

Jul 2

Paramagnetic (hyperfine) shift of open-shell molecules

Dear Dirac developers and users, Can one calculate the paramagnetic shift of an open-shell

unread,

Paramagnetic (hyperfine) shift of open-shell molecules

Dear Dirac developers and users, Can one calculate the paramagnetic shift of an open-shell

Jul 2

ich...@gmail.com, … Hans Jørgen Aagaard Jensen11

Jul 2

Help with d-Orbital Occupation Analysis in DIRAC

Dear Paul, checked a little more. In the .mol file, the two first characters of the atom label must

unread,

Help with d-Orbital Occupation Analysis in DIRAC

Dear Paul, checked a little more. In the .mol file, the two first characters of the atom label must

Jul 2

Mhmd Al ahmad, Kenneth Dyall2

Jun 25

Electron distribution in p-spinors in the relativistic case

Yes, option 2 is probably the best reference. Ken. On Wed, Jun 25, 2025, 4:19 AM Mhmd Al ahmad <

unread,

Electron distribution in p-spinors in the relativistic case

Yes, option 2 is probably the best reference. Ken. On Wed, Jun 25, 2025, 4:19 AM Mhmd Al ahmad <

Jun 25

paul.j...@gmail.com, … Hans Jørgen Aagaard Jensen5

Jun 21

Information on optimization progress when using numerical gradients

Dear Hans Jørgen, I see the problem now - thank you for clearing this up!! So it's probably

unread,

Information on optimization progress when using numerical gradients

Dear Hans Jørgen, I see the problem now - thank you for clearing this up!! So it's probably

Jun 21

Carles, … Andre Gomes16

Jun 20

DFCOEF not generated with .NOCC and --get=DFCOEF

Dear Andre, Thanks a lot for the follow-up. I will definitely keep in touch, coupled-cluster with

unread,

DFCOEF not generated with .NOCC and --get=DFCOEF

Dear Andre, Thanks a lot for the follow-up. I will definitely keep in touch, coupled-cluster with

Jun 20

Jun 15

Can we compute response from LUCITA?

Hi, I am trying to compute quadratic response properties after a GASCI calculation with .LUCITA. The

unread,

Can we compute response from LUCITA?

Hi, I am trying to compute quadratic response properties after a GASCI calculation with .LUCITA. The

Jun 15

Mhmd Al ahmad, … Miroslav Iliaš3

May 30

The problem of discontinuity in the potential energy curve

Hello, These "jumps" of the curves are because for (or from) certain interatomic distances

unread,

The problem of discontinuity in the potential energy curve

Hello, These "jumps" of the curves are because for (or from) certain interatomic distances

May 30

paul.j...@gmail.com, … Trond SAUE7

May 28

DFT Structure Optimization for Open-Shell System possible?

Hi Paul, just a little remark: If you run an open-shell system with DFT in DIRAC, the code will use

unread,

DFT Structure Optimization for Open-Shell System possible?

Hi Paul, just a little remark: If you run an open-shell system with DFT in DIRAC, the code will use

May 28

Hans Jørgen Aagaard Jensen, peterso...@gmail.com4

May 3

Re: [dirac-users] EAMF and Gaunt

Hi, That worked! Thank you. Best regards, -Kirk From: 'Hans Jørgen Aagaard Jensen' via dirac-

unread,

Re: [dirac-users] EAMF and Gaunt

Hi, That worked! Thank you. Best regards, -Kirk From: 'Hans Jørgen Aagaard Jensen' via dirac-

May 3

Peterson, Kirk A, … peterso...@gmail.com16

May 1

odd behavior from X-AMFI

Dear Trond, Sorry to disturb you on vacation! Have a great time. Best regards, -Kirk From: dirac-

unread,

odd behavior from X-AMFI

Dear Trond, Sorry to disturb you on vacation! Have a great time. Best regards, -Kirk From: dirac-

May 1

Peterson, Kirk A

Apr 24

KRCI bug in Dirac25?

Perhaps this is a known issue, but a fairly straightforward KRCI on the Am atom fails with no

unread,

KRCI bug in Dirac25?

Perhaps this is a known issue, but a fairly straightforward KRCI on the Am atom fails with no

Apr 24

Peterson, Kirk A, … peterso...@gmail.com3

Apr 23

bug in .PROJEC ?

Thanks Ayaki! Best regards, -Kirk From: dirac...@googlegroups.com <dirac...@googlegroups.com

unread,

bug in .PROJEC ?

Thanks Ayaki! Best regards, -Kirk From: dirac...@googlegroups.com <dirac...@googlegroups.com

Apr 23

Mhmd Al ahmad, … Visscher, L. (Luuk)8

Apr 11

Regarding the matter of "reordering"

Dear Mohamed, DIRAC uses a finite basis, so results should be different. Please consult appropriate

unread,

Regarding the matter of "reordering"

Dear Mohamed, DIRAC uses a finite basis, so results should be different. Please consult appropriate

Apr 11

Peterson, Kirk A

Apr 1

Dear Dirac experts, Is there a reason why when we try to use the new extended AMF routine (eamf) in X

unread,

Dear Dirac experts, Is there a reason why when we try to use the new extended AMF routine (eamf) in X

Apr 1

Marta Gałyńska, … peterso...@gmail.com7

Apr 1

starting from the previous HF guess

Dear Marta, If it helps, I did the same thing when I made this transition :^) Best wishes, -Kirk From

unread,

starting from the previous HF guess

Dear Marta, If it helps, I did the same thing when I made this transition :^) Best wishes, -Kirk From

Apr 1

reut...@gmail.com2

Mar 26

pam: simplified output name if "inp" and "mol" are the same

More precise: not the output of `pam`, but the output of the started application like `dirac.x`. reut

unread,

pam: simplified output name if "inp" and "mol" are the same

More precise: not the output of `pam`, but the output of the started application like `dirac.x`. reut

Mar 26

reut...@gmail.com2

Mar 26

./setup does not find MPI any more

The original error and title of this thread is a little bit misleading. I missed that "--mkl=…

unread,

./setup does not find MPI any more

The original error and title of this thread is a little bit misleading. I missed that "--mkl=…

Mar 26

reut...@gmail.com, … peterso...@gmail.com4

Mar 25

./setup --extra-fc-flags="…" not propagated to the compiler call

Hi Kirk, Thx for the hint. Adding this argument to build/external/pelib-build/CMakeCache.txt does

unread,

./setup --extra-fc-flags="…" not propagated to the compiler call

Hi Kirk, Thx for the hint. Adding this argument to build/external/pelib-build/CMakeCache.txt does

Mar 25

Mar 14

DIRAC25 is released !

Dear DIRAC users, We are happy to announce the release of DIRAC25 the latest version of the DIRAC

unread,

DIRAC25 is released !

Dear DIRAC users, We are happy to announce the release of DIRAC25 the latest version of the DIRAC

Mar 14

André Campos, … bala...@gmail.com7

Mar 6

Dynamic polarizability of Au+ ion

Dear Andre, Thank you very much for the information. Regards, Renu On Wednesday, March 5, 2025 at 4:

unread,

Dynamic polarizability of Au+ ion

Dear Andre, Thank you very much for the information. Regards, Renu On Wednesday, March 5, 2025 at 4:

Mar 6

Search

Clear search

Close search

Google apps

Main menu