<div dir="ltr"><div><div><div><div><div><div><div>Dear Molpro users,<br><br></div>I am trying to calculate a single point energy using CASSCF(12,12) level of theory employing cc-pVTZ basis set. The calculation is performed within Cs point group. To choose a proper active space I need to rotate some of the molecular orbitals, which are mentioned in the input file. The format of the input file is as follows:<br><br>_________________________________________________________________________________________________________________________________<br>***CAS(12,12)/cc-pVTZ CI geom opt<br>memory,700,m<br>file,2,cas12_cc-pVTZ_S0S1_SP-5.wfu<br>GEOMETRY={<br>34<br>SP CALCULATION CAS(12,12)<br> C -2.78644033 -0.43750559 1.25149519<br> C -3.42642899 -0.71421672 0.00000000<br> C -2.78644033 -0.43750559 -1.25149519<br> C -1.51903312 0.10365553 -1.27103623<br> C -1.51903312 0.10365553 1.27103623<br> C -0.64509626 0.51277265 -2.37175582<br> C 0.70710011 0.66601777 -2.14527629<br> C 1.40498705 0.11296403 -0.95556565<br> C 2.84510870 -0.23077535 -1.14731727<br> C 3.58653793 -0.44753433 0.00000000<br> C 2.84510870 -0.23077535 1.14731727<br> C 1.40498705 0.11296403 0.95556565<br> C 0.70710011 0.66601777 2.14527629<br> C -0.64509626 0.51277265 2.37175582<br> C -0.78893791 0.37254310 0.00000000<br> C 0.52785227 -0.50988821 0.00000000<br> C -0.42809614 1.89954743 0.00000000<br> C 0.40503997 -2.03530024 0.00000000<br> H -3.31245308 -0.64346190 2.21116995<br> H -3.31245308 -0.64346190 -2.21116995<br> H 3.30661854 -0.27207038 -2.15983452<br> H 3.30661854 -0.27207038 2.15983452<br> H -4.45112840 -1.15248560 0.00000000<br> H 4.67103446 -0.70355188 0.00000000<br> H -1.09192433 0.79581249 -3.35203342<br> H 1.33639440 1.09550606 -2.95762971<br> H 1.33639440 1.09550606 2.95762971<br> H -1.09192433 0.79581249 3.35203342<br> H 0.64332688 2.20169572 0.00000000<br> H -0.89055384 2.44471572 0.85440799<br> H -0.14840460 -2.38191733 -0.90135255<br> H 1.40235205 -2.53063665 0.00000000<br> H -0.89055384 2.44471572 -0.85440799<br> H -0.14840460 -2.38191733 0.90135255<br>}<br>basis={<br>!<br>! HYDROGEN (5s,2p,1d) -> [3s,2p,1d]<br>! HYDROGEN (5s,2p,1d) -> [3s,2p,1d]<br>s, H , 33.8700000, 5.0950000, 1.1590000, 0.3258000, 0.1027000<br>c, 1.3, 0.0060680, 0.0453080, 0.2028220<br>c, 4.4, 1<br>c, 5.5, 1<br>p, H , 1.4070000, 0.3880000<br>c, 1.1, 1<br>c, 2.2, 1<br>d, H , 1.0570000<br>c, 1.1, 1<br>! CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]<br>! CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]<br>s, C , 8236.0000000, 1235.0000000, 280.8000000, 79.2700000, 25.5900000, 8.9970000, 3.3190000, 0.3643000, 0.9059000, 0.1285000<br>c, 1.8, 0.0005310, 0.0041080, 0.0210870, 0.0818530, 0.2348170, 0.4344010, 0.3461290, -0.0089830<br>c, 1.8, -0.0001130, -0.0008780, -0.0045400, -0.0181330, -0.0557600, -0.1268950, -0.1703520, 0.5986840<br>c, 9.9, 1<br>c, 10.10, 1<br>p, C , 18.7100000, 4.1330000, 1.2000000, 0.3827000, 0.1209000<br>c, 1.3, 0.0140310, 0.0868660, 0.2902160<br>c, 4.4, 1<br>c, 5.5, 1<br>d, C , 1.0970000, 0.3180000<br>c, 1.1, 1<br>c, 2.2, 1<br>f, C , 0.7610000<br>c, 1.1, 1<br>}<br>{rhf;wf,124,1,0}<br>{mcscf;occ,42,26<br>closed,36,20<br>wf,124,1,0<br>wf,124,2,0<br>rotate,40.1,45.1,0<br>rotate,41.1,48.1,0<br>rotate,26.2,27.2,0}<br><br>put,molden,cc-pVTZ_S0S1_SP-5.molden<br>_______________________________________________________________________________________________________________________________<br><br> <br><br></div>After completion of the Hartree-Fock calculation I found the following error in the MCSCF section:<br><br><br>________________________________________________________________________________________________________________________________<br> PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br><br><br> Number of closed-shell orbitals: 56 ( 36 20 )<br> Number of active orbitals: 12 ( 6 6 )<br> Number of external orbitals: 696 ( 382 314 )<br><br> State symmetry 1<br><br> Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1<br> Number of states: 1<br> Number of CSFs: 113456 (427088 determinants, 853776 intermediate states)<br><br> State symmetry 2<br><br> Number of electrons: 12 Spin symmetry=Singlet Space symmetry=2<br> Number of states: 1<br> Number of CSFs: 113056 (426688 determinants, 853776 intermediate states)<br><br> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)<br> ROTATION OF ORBITALS 40.1 45.1 90.00 DEGREES<br> ROTATION OF ORBITALS 41.1 48.1 90.00 DEGREES<br> ROTATION OF ORBITALS 26.2 27.2 90.00 DEGREES<br><br> Wavefunction dump at record 2140.2<br><br> Convergence thresholds 0.10E-01 (gradient) 0.25E-05 (energy) 0.10E-02 (step length)<br><br> Weight factors for state symmetry 1: 0.50000<br> Weight factors for state symmetry 2: 0.50000<br><br> Number of orbital rotations: 24544 ( 336 Core/Active 20032 Core/Virtual 0 Active/Active 4176 Active/Virtual)<br> Total number of variables: 878320<br><br><br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD( ? Error<br> ? 2-ext paging plus 3-ext ints not yet working (kintb)!<br> ? The problem occurs in cckint<br><br> GLOBAL ERROR fehler on processor 0<br><br>__________________________________________________________________________________________________________________________________<br><br></div>I have tried the following calculation by increasing the memory also, but it was failed. <br><br></div>Can you please help me to resolve the present problem with MOLPRO, I am using MOLPRO version 2015.1.<br><br></div>Thanks in advance,<br><br></div>with regards,<br></div>Rudraditya.<br clear="all"><div><div><div><div><div><div><div><div><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="color:rgb(0,0,255)"><b>Dr. Rudraditya Sarkar<br>Post-doc <br>Supervisor: Dr. Martial Boggio-Pasqua<br>IRSAMC<br>Paul Sabatier University III, Toulouse<br>France<br>Ph.D<br>Supervisor: Prof. Susanta Mahapatra<br>School Of Chemistry<br>University Of Hyderabad<br>Gachibowli-500046 (Telangana)<br>India<br>Ph.No.+919959272807</b></span><br></div></div></div></div></div></div></div></div></div>
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