***,BNB Diabatization memory,200,m file,2,quasi-diab-mrcid.wfu; gprint,orbitals,civector basis=vqz rcc=1.325 !Reference geometry rc1=0.0 geomtyp=xyz geometry={x,y;angstrom; 3 === B-N-B === B, 0.0, 0.0, -rcc; N, 0.0, 0.0, rc1; B, 0.0, 0.0, rcc;} r=[0.0,0.01,0.02,0.03,0.04,0.05] !Displaced geometries reforb=8140.2 !Orbital dumprecord at reference geometry refci=6000.2 !MRCI record at reference geometry savci=6100.2 !MRCI record at displaced geometries text,compute wavefunction at reference geometry (d2h) {hf; wf,18,1,0;} {multi; frozen,3,0,0,0;closed,3,0,0,0;occ,9,3,3,0; wf,17,1,1;state,4;LQUANT,0,0,0,0; start,nocheck,2140.2; natorb,reforb; !Save reference orbitals on reforb noextra} !Dont use extra symmetries {ci; !MRCI at reference geometry core,3,0,0,0;closed,3,0,0,0;occ,9,3,3,0; wf,17,1,1;state,2,1,2; orbital,reforb; !Use orbitals from previous CASSCF save,refci} !Save MRCI wavefunction Text,Displaced geometries do i=1,#r !Loop over different r values data,truncate,savci+1 !truncate dumpfile after reference rc1=r(i) !Set current r2 geomtyp=xyz geometry={x,y;angstrom; 3 === B-N-B === B, 0.0, 0.0, -rcc; N, 0.0, 0.0, rc1; B, 0.0, 0.0, rcc;} {multi; frozen,3,0,0,0;closed,3,0,0,0;occ,9,3,3,0; wf,17,1,1;state,4;LQUANT,0,0,0,0; start,nocheck,reforb; !Starting orbitals orbital,3140.2; !Dump record for orbitals diab,reforb; !Generate diabatic orbitals relative to reference geometry noextra} !Dont use extra symmetries {ci; core,3,0,0,0;closed,3,0,0,0;occ,9,3,3,0; wf,17,1,1;state,2,1,2; orbital,diabatic !Use diabatic orbitals save,savci} !Save MRCI for displaced geometries e1(i)=energd(1) !Save adiabatic energies e2(i)=energd(2) {ci;trans,savci,savci !Compute transition densities at R2 dm,7000.2} !Save transition densities on this record {ci;trans,savci,refci; !Compute transition densities between R2 and R1 dm,7100.2} !Save transition densities on this record {ddr density,7000.2,7100.2 !Densities for and orbital,3140.2,8140.2 !Orbitals for and energy,e1(i),e2(i) !Adiabatic energies mixing,1.1,2.1} !Compute mixing angle and diabatic energies mixci(i)=mixangci(1) !Mixing angle obtained from ci vectors only h11ci(i)=hdiaci(1) !Diabatic energies obtained from ci vectors only h21ci(i)=hdiaci(2) h22ci(i)=hdiaci(3) mixtot(i)=mixang(1) !Mixing angle from total overlap (including first-order correction) h11(i)=hdia(1) !Diabatic energies obtained from total overlap h21(i)=hdia(2) h22(i)=hdia(3) {table,r,e1,e2,h11ci,h22ci,h21ci,mixci title,Diabatic energies for BNB, obtained from CI-vectors format,'(f10.2,5f14.8,f12.2)' sort,1} {table,r,e1,e2,h11,h22,h21,mixtot title,Diabatic energies for BNB, obtained from CI-vectors and orbital correction format,'(f10.2,5f14.8,f12.2)' sort,1} end do !end loop over i ---