Dear All,
Hi. I am going to run single point of calculation with triplet spin state on my system with 89 atoms and 2 Cu... I got warning in eht step of define "!!! WARNING ! HOMO/LUMO-SEPARATION LOWER THAN 0.05 AU !!!" and also there is hole in MOs of system before running...
Nr. Orbital Occupation Energy
402. b 201 a -0.442903 H = -12.052 eV
401. a 201 a 1.000 -0.442903 H = -12.052 eV
400. b 200 a -0.449641 H = -12.235 eV
399. a 200 a 1.000 -0.449641 H = -12.235 eV
398. b 199 a 1.000 -0.450577 H = -12.261 eV
397. a 199 a 1.000 -0.450577 H = -12.261 eV
396. b 198 a 1.000 -0.451467 H = -12.285 eV
395. a 198 a 1.000 -0.451467 H = -12.285 eV
394. b 197 a 1.000 -0.452852 H = -12.323 eV
393. a 197 a 1.000 -0.452852 H = -12.323 eV
392. b 196 a 1.000 -0.453479 H = -12.340 eV
391. a 196 a 1.000 -0.453479 H = -12.340 eV
390. b 195 a 1.000 -0.454336 H = -12.363 eV
389. a 195 a 1.000 -0.454336 H = -12.363 eV
388. b 194 a 1.000 -0.458756 H = -12.483 eV
387. a 194 a 1.000 -0.458756 H = -12.483 eV
386. b 193 a 1.000 -0.463334 H = -12.608 eV
I changed orbitals order in alpa beta files and mos... checked again with eiger... it was correct but the job crashed at the beginning with this error:
<geterg> : there is no data group $energy
MOs are in ASCII format !
reading orbital data $uhfmo_alpha from file alpha .
orbital characterization : expanded
reading orbital data $uhfmo_beta from file beta .
orbital characterization : expanded
ERROR: non-positive definite matrix in Cholesky decomposition (routine: usad)
of MOs in cho_ortho.f
MODTRACE: no modules on stack
negative root in usad, see output
ridft ended abnormally
any suggestion or help will be appreciated...
Cheers
Zahra