[Columbus] Error in non-adiabatic couplings calculation

[Felix Plasser]

Hi, if you send me the input files, then I can take a look at it.

-Felix

On 12/16/2015 04:03 AM, guanyafu at dicp.ac.cn wrote:
> Hello Everyone,
>
> I am trying to calculate the non-adiabatic couplings of three 2A'' 
> states of HO2 system.
>
> The MCSCF and MRCI converged and the gradients of each states were 
> computed successfully. But when calculating the couplings, an error 
> occured.
>
> === runls ===
> ---- Computing 3 couplings ----
>
>
>  -------- NAD. COUPLING for DRT:1 STATE:1 AND DRT:1 STATE:2 --------
> opening file =ciudgls
> opening file =ciudgls
> extracted: energy1= -148.2827752215   energy2=-148.1006227547   
> deltae=-0.182152466800005
> starting cigrd.x -m 2700 at Fri Dec 11 02:02:46 CST 2015
>
>  -------------------- cigrd.x ------------------------
>  Total energy (ciudg) :    -0.000000000033
>   Effective energy     :    -0.000000006980
>   Delta E              :     0.000000006947
>   ---------------------------------------------------
>  starting tran.x -m 2700  at Fri Dec 11 02:02:47 CST 2015
>
>  -------------------- tran.x ------------------------
>  ---------------------------------------------------
>  starting dalton.x -m 2700 > abacusls at Fri Dec 11 02:02:47 CST 2015
>
>  -------------------- dalton.x ------------------------
>   Nuclear repulsion energy:       38.4681830809
>
>  Irred. repr. : A '    A "
>  # orbitals  :  39 16
>  ---------------------------------------------------
>
>  Calculating the Dx(r,s) term of D[CSF] nonadiabatic coupling term.
> starting tran.x -m 2700  at Fri Dec 11 02:02:47 CST 2015
>
>  *** Error occured! ***
>
>  allocate: status=                     0
> end of cigrd
>  prnopt=                     0
> end of tran
>   SKIPPING TWOEXP ....
>  IGNORING BNDCHK
> *** End of DALTON calculation ***
>  prnopt=                     0
>  bummer (fatal): tran1e: from sifr1x, ierr=-3
> bummer
>
>
> How can I solve this problem?
>
> Thanks!
>
> Yafu Guan
>
>
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-- 
Felix Plasser
Institute for Theoretical Chemistry
University of Vienna
Währingerstr. 17/404
1090 Wien
felix.plasser at univie.ac.at
http://homepage.univie.ac.at/felix.plasser/
Tel.: +43-1-4277-52757

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