<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div dir="ltr">The following input works, but you cannot do CI unless you use the "noexc" option and substantially use only the reference functions. This is useful if you need to do spin orbit calculations. </div><div dir="ltr"><br></div><div dir="ltr"><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>
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