>An MRCI calculation I am running hits a problem after few iterations >with an error message like: >> ?EXPECTATION VALUE AND EIGENVALUE NOT IDENTICAL STATE=1 EIG= ...
I have found myself in a similar situation. The situation being the calculation of LiCl using SA-MRCI/aug-cc-pV5Z. I receive the hereto error on an Origin 2000 processor running IRIX64, but I do not receive the error on an Intel P4 Xeon processor running Linux RedHat.
I have provided an example input file and information regarding the computers below.
**Error occurs on this machine**
Version 2000.1 linked 28 Feb 2001 18:19:30
IRIX64-6.5/origin5(IP35) 64 bit Version DATE: 29-May-03 TIME: 21:48:57
More info at http://www.msi.umn.edu/origin
**Error does not occur on this machine**
Version 2000.1 linked 11 Nov 2002 16:12:51
Linux-2.4.18-27.7.xsmp/nf16(i686) 32 bit Version DATE: 29-May-03 TIME: 21:29:40
More info at http://ww.msi.umn.edu/netfinity
Sample file:
***,reset
proc runmrci nogprint,variable progx='mrci' runmr endproc
proc runacpf nogprint,variable progx='acpf' runmr endproc
proc runmr hf casscf;WF,20,1,0;STATE,2 istatx=0 spinx=spin statx=state symmx=symmetry #symmetry=1 #state=1 #spin=1 spin=spinx(1) state(1)=statx(1) do isymx=1,#symmx symmetry=symmx(isymx) if(#statx.ge.isymx) state(1)=statx(isymx) if(#spinx.ge.isymx) spin(1)=spinx(isymx) ci;WF,20,1,0;REF,2;STATE,2,1,2;REFSTATE,2,1,2;OPTION,maxit=25,maxiti=50,nstati=2 save,6000.2+isymx !saveresults enddo do jsymx=2,#symmx do isymx=1,jsymx-1 mrci;trans,6000.2+isymx,6000.2+jsymx enddo enddo spin=spinx state=statx symmetry=symmx endproc
***,Input file generated by gabedit; Gthresh,zero=1.d-27; !Numerical zero Gthresh,oneint=1.d-27; !Threshold for one-electron integrals Gthresh,twoint=1.d-27; !Threshold for the neglect of two-elec. int. Gthresh,preface=1.d-27; !Threshold for test of prefactor in TWOINT
basis Cl=aug-cc-pV5Z Li=cc-pV5Z end basis
memory,50,m mem_dfock=50,m
rs=[4.0] do ir=1,#rs
r=rs($ir)
geometry={Li;Cl,Li,r}
text,Li--Cl r=$r
dip,,,-0.0005
expec,dm,qm
runmrci
SHOW[6,8F24.18],r,energy,dmx,dmy,dmz
enddo
Cheers, Tim Giese
University of Minnesota [EMAIL PROTECTED]
