[Columbus] Orbitals not being orthonormal error in tran.x

[Felix Plasser]

Hi Soubhik, this looks just like a minor numerical problem. Maybe because of some approximate linear dependencies of the AOs.

This runs for me if I slightly increase the thresholds in tranin and cisrtin.

tranin:

 &input
 thresh=1.e-11
 &end

cisrtin:

 &input
 maxbl3=60000
 maxbl4=60000
 thresh=1.e-11
 &end

Alternatively, you could set ortopt=1 in tranin to simply skip the orthonormality check.

For more info:
https://urldefense.com/v3/__https://www.univie.ac.at/columbus/docs_COL70/fulldoc/cisrt.txt__;!!KGKeukY!23EMEWDF8ie9pBjlcjg7yLfeyAYq3cnKFqeqNFYnNoMQB3t-4v6OSPIEw1ONYjyO5vtipjtIbAHfhAIkv-QS7tsHBj8$ 
https://urldefense.com/v3/__https://www.univie.ac.at/columbus/docs_COL70/fulldoc/tran.txt__;!!KGKeukY!23EMEWDF8ie9pBjlcjg7yLfeyAYq3cnKFqeqNFYnNoMQB3t-4v6OSPIEw1ONYjyO5vtipjtIbAHfhAIkv-QSzweUr9E$ 

-Felix

On 04/05/2022 10:23, Felix Plasser via Columbus wrote:
Hi, this would happen if the MO-coefficients and the AO integrals are not consistent. Did you run an MCSCF calculation first? Cheers -Felix On 04/05/2022 06:51, Mondal, Soubhik via Columbus wrote: ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍
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Hi, this would happen if the MO-coefficients and the AO integrals are not consistent. Did you run an MCSCF calculation first?


Cheers

-Felix


On 04/05/2022 06:51, Mondal, Soubhik via Columbus wrote:

Hello everyone, Hope everything is going well. I am trying to run a simple MRCI-SD calculation with a modified basis. I am facing the following orthonormality of orbitals problem in tran.x run. (from ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍ ‍
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Hello everyone,

Hope everything is going well.
I am trying to run a simple MRCI-SD calculation with a modified basis. I am facing the following orthonormality of orbitals problem in tran.x run.

(from runc.error file and WORK/tranls file)

chkmo: some of the orbitals are not orthonormal. nerr=     3
 bummer (fatal):chkmo: ortopt=0, nerr=3

I have used this basis set in other packages (OpenMolcas) to perform CASPT2 type calculation and it runs fine. I am not sure what I am missing here (conceptually or technically) or is there anything special that needs to be done?

Calculation files alongside modified basis sets files (X.bas, N.bas) attached in Drive: (https://urldefense.com/v3/__https://drive.google.com/file/d/1NN9lBr37IzxdovdmnbEC6tBALENHXPTk/view?usp=sharing__;!!KGKeukY!23EMEWDF8ie9pBjlcjg7yLfeyAYq3cnKFqeqNFYnNoMQB3t-4v6OSPIEw1ONYjyO5vtipjtIbAHfhAIkv-QSw_SGu6Y$ <https://urldefense.com/v3/__https://drive.google.com/file/d/1NN9lBr37IzxdovdmnbEC6tBALENHXPTk/view?usp=sharing__;!!KGKeukY!2G2uTGJkesZ-c0AgangvPlCkFFWB0mMbM1l7cZtIuyFI1VFgJ_QJAwT_rmeqE-b8MXmrMJk8NP3K9F4VLZEWuQ$>)

Please let me know. Thanks,
Soubhik





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