<html><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:10pt"><br><div style="font-family: verdana, helvetica, sans-serif; font-size: 10pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div class="y_msg_container"><br>Dear molpro users,<br> i am caluclating nonadiabatic coupling matrix elemant of some molecule as given according to the<br>example mentioned in the manual and i am getting zero in the output<br>file..<br><br> advance thanks and a lot of appreciation for the users whu help me in<br>getting out of zero <br> <br><br>basis=VDZ !use cc-pVDZ basis set
<br>r=[11.0,11.5,12.0,12.5] !define bond distances
<br>dr=0.1 !define increment
<br>geometry={c1;c2,c1,r1;h,c1,r2,c2,theta} !Z-matrix geometry input
<br>
<br>theta=71.65,r1=2.37,r2=3.98 !reference geometry
<br>
<br>r2c2h=3.98
!first calculation at R=3.98<br>{hf;occ,6,1} !SCF
<br>{multi;closed,4; !CASSCF, 4 inactive orbitals
<br>wf,13,2,1;state,2; !1B2 and 2A1 states
<br>orbital,2140.2} !dump orbitals to record 2140.2
<br> <br>do i=1,#r !loop over geometries
<br>r2c2h=r(i) !set bond distance
<br>{multi;closed,4; !CASSCF, 4 inactive orbitals
<br>wf,13,2,1;state,2; !1B2 and 2A1 states
<br>orbital,2140.2} !Overwrite previous orbitals by present ones
<br><br>output<br><br> R NACME1P NACME1M NACMEAV NACME2<br>
11.0 0.0 0.0 0.0 0.0<br> 11.5 0.0 0.0 0.0 0.0<br> 12.0 0.0 0.0 0.0 0.0<br> 12.5 0.0 0.0 0.0 0.0<br></div> </div> </div> </div></body></html>