Greetings
When I ran the calculations for the transition dipole moment for X-singlet-sigma-plus-and-B-singlet-sigma-plus transition, I obtained values at certain internuclear distances but at other internuclear distances, MOLPRO did not calculate the matrix elements.
For example, from 0.8 to 1.0 Angstrom, it did not calculate the matrix elements as shown below:
*** ******X-singlet-sigma-plus-and-B-singlet-sigma-plus/Transition Dipole Moment***********
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Ket wavefunction restored from record 3101.2 to file 8
Bra wavefunction restored from record 3102.2 to file 7
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 30.48 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380 1700(1)
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP OPER
2 22 93.03 700 1000 520 2100 7100 2141 3102 3101 3202 3201
GEOM BASIS MCVARS RHF MCSCF MCSCF MRCI MRCI MRCI MRCI
3302 3301 3401 3402 4102 4101 4202 4201 4302 4301
MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI
4402 4401
MRCI MRCI
3 3 10.92 1000 3101 4101
BASIS MRCI MRCI
PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI CI
CPU TIMES * 52914.25 0.25 43.03 42.90 39.47 39.19 39.48 39.71 39.47 39.44 39.67
REAL TIME * 53379.29 SEC
DISK USED * 134.44 MB (local), 291.60 MB (total)
SF USED * 2.87 GB
GA USED * 3.20 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING XSSP_BSSP_TX(1)= 0.00000000D+00 AU
SETTING XSSP_BSSP_TY(1)= 0.00000000D+00 AU
SETTING XSSP_BSSP_TZ(1)= 1.84017643D-11 AU
DIST S_LZ_1_1 S_LZ_3_1 XSSP_BSSP_TX XSSP_BSSP_TY XSSP_BSSP_TZ
0.9 0.00000042 1.0 0.0 0.0 0.0
But from 1.05 to 2.7 it did calculate it as shown below:
*** ******X-singlet-sigma-plus-and-B-singlet-sigma-plus/Transition Dipole Moment***********
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
Ket wavefunction restored from record 3101.2 to file 8
Bra wavefunction restored from record 3102.2 to file 7
!MRCI trans <1.1|DMZ|3.1> 0.327898657860 au = 0.833435257182 Debye
!MRCI trans <1.1|DMZ|3.1> 0.327898657860 au = 0.833435257182 Debye
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 30.48 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380 1700(1)
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP OPER
2 22 93.03 700 1000 520 2100 7100 2141 3102 3101 3202 3201
GEOM BASIS MCVARS RHF MCSCF MCSCF MRCI MRCI MRCI MRCI
3302 3301 3401 3402 4102 4101 4202 4201 4302 4301
MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI
4402 4401
MRCI MRCI
3 3 10.92 1000 3101 4101
BASIS MRCI MRCI
PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI CI
CPU TIMES * 47896.47 0.24 80.92 80.69 97.35 95.51 103.41 104.96 91.10 82.20 84.26
REAL TIME * 48323.68 SEC
DISK USED * 134.44 MB (local), 291.42 MB (total)
SF USED * 2.87 GB
GA USED * 3.20 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING XSSP_BSSP_TX(1)= 0.00000000D+00 AU
SETTING XSSP_BSSP_TY(1)= 0.00000000D+00 AU
SETTING XSSP_BSSP_TZ(1)= 0.32789866 AU
DIST S_LZ_1_1 S_LZ_3_1 XSSP_BSSP_TX XSSP_BSSP_TY XSSP_BSSP_TZ
2.05 0.00000015 1.0 0.0 0.0 0.32789866
Could you please advise why this is the case?
Thanks
Malathe