<div dir="ltr">Questo input funziona, ma non potrai fare CI a meno che tu non usi l'opzione "noexc" cioe' di fatto ricalcoli la configurazione CAS di riferimento. Pero' se tu volessi usare i programmi legati a CI come lo spin-orbita potrai farlo al livello MCSCF usando quell'opzione.<div>
<br></div><div>*** Titolo</div><div><br></div><div>gprint,basis</div><div>gprint,orbital</div><div><br></div><div>basis, vdz</div><div><br></div><div>geometry={</div><div>Ne 0.000000 0.00000 0.00000</div>
<div>}</div><div><br></div><div>{rhf;wf,10,1,0; core,0,0,0,0,0,0,0,0; occ,2,1,1,0,1,0,0,0}</div><div><br></div><div>{rhf, nitord=1; wf,9,1,1; rotate,1.1,2.1,0; core,0,0,0,0,0,0,0,0; occ,2,1,1,0,1,0,0,0; open, 1.1;}</div><div>
<br></div><div>put,molden,p.molden</div><div><br></div><div>{multi;</div><div>frozen,0,0,0,0,0,0,0,0;</div><div>closed,0,0,0,0,0,0,0,0;</div><div>occ,2,1,1,0,1,0,0,0;</div><div>freeze,2.1;</div><div>restrict,1,1,2.1</div>
<div>wf,9,1,1}</div><div><br></div><div>---</div><div> </div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/9 Lorenzo Lodi <span dir="ltr"><<a href="mailto:l.lodi@ucl.ac.uk" target="_blank">l.lodi@ucl.ac.uk</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello, thank you all for your suggestions. Unfortunately I haven't yet<br>
been able to compute the energy of this core-hole state with MRCI.<br>
I can get the energy with CASSCF by doing something like:<br>
<br>
{RHF; WF,nelec=9,symmetry=1,spin=1; ORBPRINT,0}<br>
{CASSCF; OCC, 2,1,1,0,1,0,0,0; CLOSED,0,0,0,0,0,0,0,0;<br>
FROZEN,0,0,0,0,0,0,0,0;<br>
{ITERATIONS;<br>
DONT , WERNER , 1, TO, 20;<br>
}<br>
WF,nelec=9,symmetry=1,spin=1; state,1<br>
SELECT<br>
CON, 1,2,2,2,2<br>
}<br>
<br>
<br>
The first RHF converges to (1s)^2 (2s)^1 (2p)^6; in the following CASSCF<br>
I (I try to) select as only allowed configuration the one where the<br>
lowermost orbitals is singly occupied;<br>
nonetheless, if I allow optimization of the orbitals I get back to the<br>
same configurations as given by the RHF state...<br>
When I try to do MRCI using the CASSCF wavefunction above either I get<br>
error messages or I never get the energy I want.<br>
<div class="HOEnZb"><div class="h5"><br>
<br>
On 07/05/13 01:57, Terry Frankcombe wrote:<br>
> Why not simply do the RHF for the neutral, then start selecting configs<br>
> for the CI?<br>
><br>
> Converging the core hole state should certainly be possible. But it may<br>
> require a largish multi-state CI. (Speaking off the top of my head<br>
> here.)<br>
><br>
><br>
> On Mon, 2013-05-06 at 17:25 +0100, Lorenzo Lodi wrote:<br>
>> I would like to compute the energy (using Hartree-Fock and then<br>
>> configuration interaction) of an excited state of the Ne+ atomic ion<br>
>> with configuration (1s)^1 (2s)^2 (2p)^6.<br>
>> I tried<br>
>> {UHF; WF,nelec=9,symmetry=1,spin=1; occ,2,1,1,0,1; open, 1.1; ORBPRINT,0}<br>
>><br>
>> which seems to work, and produces approximately the correct energy<br>
>> (about 31 hartrees above the ground state of Ne+).<br>
>> On the other hand, the same input using RHF<br>
>> {RHF; WF,nelec=9,symmetry=1,spin=1; occ,2,1,1,0,1; open, 1.1; ORBPRINT,0}<br>
>><br>
>> converges to the ground state, as if the `open, 1.1' command was<br>
>> ignored. However, if I do UHF and then RHF using UHF orbitals as<br>
>> starting guess then RHF also goes to the correct state. Any comments?<br>
>><br>
>> When I try to use the RHF orbitals for MRCI ( CISD in this case)<br>
>> {MRCI; WF,nelec=9,symmetry=1,spin=1; STATE,1}<br>
>><br>
>> I get the error message:<br>
>> CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS<br>
>> It may help to increase NSTATI, e.g., use OPTION,NSTATI=2<br>
>><br>
>> Setting NSTATI=2 gives the error<br>
>> MORE STATES THAN REFERENCE CONFIGURATIONS: 2 1<br>
>><br>
>><br>
>> What can I do to have MRCI to converge on the correct state?<br>
>><br>
>> Lorenzo<br>
>><br>
>><br>
>> _______________________________________________<br>
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><br>
><br>
<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr"><span style="font-family:Helvetica;font-size:medium">Enrico Bodo - Assistant Professor in Theoretical Chemistry </span><span style="font-family:Helvetica;font-size:medium"><br>
</span><span style="font-family:Helvetica;font-size:medium">"La Sapienza" University of Rome</span><span style="font-family:Helvetica;font-size:medium"><br></span><span style="font-family:Helvetica;font-size:medium">Department of Chemistry</span><br>
<div><span style="font-family:Helvetica;font-size:medium"><br></span></div></div>
</div>