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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2022-02-02 15:39:20
- kgvladi
- Member
- Registered: 2022-02-02
- Posts: 3
Non-adiabatic couplings for high symmetry molecules
Dear all, I am trying to compute the non-adiabatic coupling derivatives with ALASKA for a homonuclear diatomic with OpenMolcas v. 21.06.
Since I was checking, I computed for both D2h and C2v symmetry setup. In both cases the following happens.
RASSCF converges and it converges to the proper solution. The NAC's are successfully computed for symmetry 1 (Ag or A1), but if I compute other symmetries I get the "Non-zero return code". I do not see any complaints from the program. I need the couplings between the states of B2u/B3u or B2/B1 symmetry. How should I do it? Please can you be so kind as to help me to find out what am I missing?
This is my input for D2h:
++ --------- Input file ---------
&GATEWAY
Title = test calculation of N2
Coord
2
bohr
N 0.00000000 0.00000000 -1.7550000000
N 0.00000000 0.00000000 1.7550000000
Group = full
Basis = aug-cc-pVTZ
End of Input
&SEWARD
End of Input
&SCF
Charge = 0
End of Input
&RASSCF
nActEl= 14 0 0
Inactive = 0 0 0 0 0 0 0 0
Ras2 = 3 1 1 0 3 1 1 0
Symmetry = 2
Spin = 3
CIRoot = 5 5
1 2 3 4 5
1 1 1 1 1
End of Input
&ALASKA
NAC = 4 5
-- ----------------------------------And here is how it ends up:
)()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&ALASKA
only a single process is used
available to each process: 6.0 GB of memory, 1 thread?
pid: 50129
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
--- Stop Module: alaska at Wed Feb 2 15:25:26 2022 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
saved to directory /home/data/kgvladi/nat_diag/nacs
*** symbolic link created: INPORB -> n2_sym_xs.RasOrb
--- Start Module: mclr at Wed Feb 2 15:25:26 2022 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&MCLR
only a single process is used
available to each process: 6.0 GB of memory, 1 thread?
pid: 50132
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Ordinary integral handling
No .RLXPT2 or MCKINT , I hope that is OK
Seward mode is assumed, reading perturbation from ONEINT
OrdInt status: non-squared
++ Wave function specifications:
-----------------------------
Number of closed shell electrons 0
Number of electrons in active shells 14
Max number of holes in RAS1 space 0
Max number of electrons in RAS3 space 0
Number of inactive orbitals 0
Number of active orbitals 10
Number of secondary orbitals 82
Spin quantum number 1.0
State symmetry 2
Number of roots 5
States considered 1 2 3 4 5
Weights 0.200 0.200 0.200 0.200 0.200
Symmetry species 1 2 3 4 5 6 7 8
Skiped sym. species 0 0 0 0 0 0 0 0
Frozen orbitals 0 0 0 0 0 0 0 0
Inactive orbitals 0 0 0 0 0 0 0 0
Active orbitals 3 1 1 0 3 1 1 0
RAS1 orbitals 0 0 0 0 0 0 0 0
RAS2 orbitals 3 1 1 0 3 1 1 0
RAS3 orbitals 0 0 0 0 0 0 0 0
Deleted orbitals 0 0 0 0 0 0 0 0
Number of basis functions 19 11 11 5 19 11 11 5
Number of Orbitals 19 11 11 5 19 11 11 5
Number of configurations 834 870 870 866 884 870 870 866
Number of combinations 1110 1182 1182 1226 1160 1182 1182 1226
Natural orbitals are used in the last CI
RASSCF state energy = -108.6642316478
Size of explicit Hamiltonian in PCG: 100
--
Convergence threshold= 1.0000E-04
Max number of iterations in PCG: 200
Lagrangian multipliers are calculated for states no. 4/ 5
--- Stop Module: mclr at Wed Feb 2 15:25:26 2022 /rc=174 ---
*** files: xmldump
saved to directory /home/data/kgvladi/nat_diag/nacs
.########################.
.# Non-zero return code #.
.########################.
Timing: Wall=6.38 User=4.82 System=1.00Offline
#2 2022-02-03 16:22:34
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Non-adiabatic couplings for high symmetry molecules
The non-zero return code could be a bug, but in any case you cannot compute NAC between states belonging to different computational irreps. If you requested "symmetry = 2", all your states belong to the 2nd irrep. The only way would be to do the calculation with a lower symmetry and identify your desired states.
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#3 2022-02-03 16:39:05
- kgvladi
- Member
- Registered: 2022-02-02
- Posts: 3
Re: Non-adiabatic couplings for high symmetry molecules
Dear Ignacio, thanks for your prompt response! Yes, I am interested in computing the NACs within on irrep, irrep=2. What I want to compute is the NAC between the root 4 and 5 of the 2nd irrep. So I set NAC=4 5. Should I put something else?
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#4 2022-02-17 16:21:07
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,079
Re: Non-adiabatic couplings for high symmetry molecules
As far as I can see, NAC is just not working with symmetry (even when it doesn't crash, the result is probably wrong).
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#5 2022-02-17 16:24:00
- kgvladi
- Member
- Registered: 2022-02-02
- Posts: 3
Re: Non-adiabatic couplings for high symmetry molecules
Thanks a lot for letting me know. Already did the C1 computations and it is working nicely 
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