Dear developers:

## I’m now trying to perform a ROHF-BCCD(T)-DK3/Userdefined Basis calculation, and I’m now having a SCF convergence issue.

The problem really is just about the density rms convergence because the energy is converged to E-10.

The question is how do I improve the density rms convergence?

I have looked into the manual but maybe I was negligent that I did not find anything quite useful.

Here are the input and part of the output:

#! Sample

memory 450 mb

molecule Pu {

0 7

Pu

}

set {

basis puo_psi4

BASIS_RELATIVISTIC puo_psi4_decon

basis_guess guess_psi4

reference rohf

maxiter 300

soscf true

docc [13,3,3,3,1,7,7,7]

socc [0,0,0,0,1,1,2,2]

relativistic dkh

dkh_order 3

frozen_docc [8,2,2,2,1,5,5,5]

units angstrom

print_MOs true

print 2

SCF_TYPE PK

}

energy(‘ccsd(t)’)

energy(‘bccd(t)’)

```
Total Energy Delta E RMS |[F,P]|
```

@ROHF iter 0: -59318.02481777605135 -5.93180e+04 0.00000e+00

@ROHF iter 1: -58615.82814712078834 7.02197e+02 1.83322e+00

@ROHF iter 2: -59150.80897770584852 -5.34981e+02 6.93622e-01 DIIS

@ROHF iter 3: -59136.86862110742368 1.39404e+01 5.50682e-01 DIIS

@ROHF iter 4: -59313.92296621794230 -1.77054e+02 1.64385e-01 DIIS

@ROHF iter 5: -59320.11249645098724 -6.18953e+00 6.10149e-02 DIIS

@ROHF iter 6: -59324.79973564973625 -4.68724e+00 5.55518e-02 DIIS

@ROHF iter 7: -59326.42060920816584 -1.62087e+00 2.18728e-02 DIIS

@ROHF iter 8: -59325.43127388770517 9.89335e-01 3.00068e-02 DIIS

@ROHF iter 9: -59325.82774186931783 -3.96468e-01 2.32858e-02 DIIS

@ROHF iter 10: -59326.03309355521924 -2.05352e-01 1.93570e-02 DIIS

@ROHF iter 11: -59326.23323939429974 -2.00146e-01 1.49007e-02 DIIS

@ROHF iter 12: -59326.29212223774084 -5.88828e-02 1.37931e-02 DIIS

@ROHF iter 13: -59326.30924348635017 -1.71212e-02 1.30468e-02 DIIS

@ROHF iter 14: -59326.70388870295574 -3.94645e-01 3.70258e-03 DIIS

Gradient element too large for SOSCF, using DIIS.

Did not take a SOSCF step, using normal convergence methods

@ROHF iter 15: -59326.82042048194853 -1.16532e-01 9.49905e-03 DIIS

Gradient element too large for SOSCF, using DIIS.

Did not take a SOSCF step, using normal convergence methods

@ROHF iter 16: -59326.85632137212087 -3.59009e-02 8.97002e-03 DIIS

@ROHF iter 17: -59326.85688851574378 -5.67144e-04 6.90996e-03 SOSCF, nmicro = 5

Gradient element too large for SOSCF, using DIIS.

Did not take a SOSCF step, using normal convergence methods

@ROHF iter 18: -59320.78262491374335 6.07426e+00 8.81235e-02 DIIS

@ROHF iter 19: -59326.85265073690971 -6.07003e+00 6.62735e-03 DIIS

@ROHF iter 20: -59326.88470410564332 -3.20534e-02 6.89174e-03 SOSCF, nmicro = 5

Gradient element too large for SOSCF, using DIIS.

Did not take a SOSCF step, using normal convergence methods

@ROHF iter 21: -59326.88154678140563 3.15732e-03 9.50459e-03 DIIS

@ROHF iter 22: -59326.91504712727328 -3.35003e-02 3.66728e-03 SOSCF, nmicro = 5

Gradient element too large for SOSCF, using DIIS.

Did not take a SOSCF step, using normal convergence methods

@ROHF iter 23: -59326.49063838031725 4.24409e-01 1.30042e-02 DIIS

@ROHF iter 24: -59326.91210847272305 -4.21470e-01 3.52125e-03 DIIS

Gradient element too large for SOSCF, using DIIS.

Did not take a SOSCF step, using normal convergence methods

@ROHF iter 25: -59326.02386211624980 8.88246e-01 1.97166e-02 DIIS

@ROHF iter 26: -59326.02991803424084 -6.05592e-03 1.96624e-02 DIIS

@ROHF iter 27: -59326.03237606327457 -2.45803e-03 1.95798e-02 DIIS

@ROHF iter 28: -59326.03205584034731 3.20223e-04 1.95716e-02 DIIS

@ROHF iter 29: -59326.03200173590449 5.41044e-05 1.95747e-02 DIIS

@ROHF iter 30: -59326.03202121431968 -1.94784e-05 1.95748e-02 DIIS

@ROHF iter 31: -59326.03201963027823 1.58404e-06 1.95747e-02 DIIS

@ROHF iter 32: -59326.03201918516424 4.45114e-07 1.95747e-02 DIIS

@ROHF iter 33: -59326.03201926116890 -7.60047e-08 1.95747e-02 DIIS

@ROHF iter 34: -59326.03201927398914 -1.28202e-08 1.95747e-02 DIIS

@ROHF iter 35: -59326.03201926928887 4.70027e-09 1.95747e-02 DIIS

@ROHF iter 36: -59326.03201926925249 3.63798e-11 1.95747e-02 DIIS

@ROHF iter 37: -59326.03201926944166 -1.89175e-10 1.95747e-02 DIIS

@ROHF iter 38: -59326.03201926944894 -7.27596e-12 1.95747e-02 DIIS

@ROHF iter 39: -59326.03201926945621 -7.27596e-12 1.95747e-02 DIIS

@ROHF iter 40: -59326.03201926946349 -7.27596e-12 1.95747e-02 DIIS

@ROHF iter 41: -59326.03201926944166 2.18279e-11 1.95747e-02 DIIS

@ROHF iter 42: -59326.03201926943439 7.27596e-12 1.95747e-02 DIIS

@ROHF iter 43: -59326.03201926944894 -1.45519e-11 1.95747e-02 DIIS

@ROHF iter 44: -59326.03201926944894 0.00000e+00 1.95747e-02 DIIS

@ROHF iter 45: -59326.03201926941256 3.63798e-11 1.95747e-02 DIIS

Many thanks, and happy holiday!

-Rulin