From owner-chemistry@ccl.net Tue Mar 18 13:02:00 2008 From: "DUONG QUYNH LAM dtmyphu##gmail.com" To: CCL Subject: CCL: MCSCF not converge error in excited state calculation Message-Id: <-36518-080318123136-11321-DQ/h3OYyXBx1lH4ngpi8kQ%%server.ccl.net> X-Original-From: "DUONG QUYNH LAM" Date: Tue, 18 Mar 2008 12:31:32 -0400 Sent to CCL by: "DUONG QUYNH LAM" [dtmyphu__gmail.com] Dear CCL users! I am now optimizing the geometry of HOOH-OH complex in excited state by using MCSCF. The MCSCF not converge errors happen afer GEOMETRY SEARCH POINT NSERCH= 5.In fact, the number of MCSCF iterations had increased to 4000 For the full input and output file. Please refer here ftp://g:g+*+163.180.116.133 Any suggestions are highly appreciated . Thank you! My input part: $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE ICHARG=0 MAXIT=100 COORD=UNIQUE NZVAR=0 MULT=2 $END $SYSTEM MWORDS=120 $END $BASIS GBASIS=N31 NGAUSS=6 $END $MCSCF CISTEP=ALDET SOSCF=.FALSE. fullnr=.true. MAXIT=4000 $END $STATPT METHOD=QA NSTEP=100 STSTEP=0.01 $END $DET NCORE=8 NELS=11 NACT=9 NSTATE=4 wstate(1)=0.0,1.0 $END $GUESS GUESS=MOREAD NORB=33 $END $DATA .... Output error: BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -0.7852834122 -1.1949442852 0.0721076521 H 1.0 -1.7143449367 -1.0839014646 -0.0366541647 O 8.0 -1.0480705754 1.2254862362 -0.0251623890 H 1.0 -0.0227700662 1.1106892781 0.0254658854 O 8.0 1.8306321680 0.0051979591 0.0152533583 H 1.0 1.2951396000 -0.8032132427 -0.0511342174 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 O 4 H 5 O 1 O 0.0000000 0.9419740 * 2.4365965 * 2.4288986 * 2.8786435 * 2 H 0.9419740 * 0.0000000 2.4036067 * 2.7715543 * 3.7088670 3 O 2.4365965 * 2.4036067 * 0.0000000 1.0329485 * 3.1269260 4 H 2.4288986 * 2.7715543 * 1.0329485 * 0.0000000 2.1580814 * 5 O 2.8786435 * 3.7088670 3.1269260 2.1580814 * 0.0000000 6 H 2.1205664 * 3.0225805 3.0995048 2.3250325 * 0.9719508 * 6 H 1 O 2.1205664 * 2 H 3.0225805 3 O 3.0995048 4 H 2.3250325 * 5 O 0.9719508 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18727.6 ( 312.1 MIN) TOTAL WALL CLOCK TIME= 18830.7 SECONDS, CPU UTILIZATION IS 99.45% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 122970 9 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 18727.7 ( 312.1 MIN) TOTAL WALL CLOCK TIME= 18830.7 SECONDS, CPU UTILIZATION IS 99.45% DETERMINANT FULL CI CONVERGED ONLY 3 STATES. ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -226.146434192 -0.146434192 0.030561 21 15 1.140E-01 1 0.0000 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. 2 -226.149808987 -0.003374794 0.016388 15 2 2.714E-01 1 0.0000 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. 3 -226.150061721 -0.000252734 0.011665 22 15 2.740E-01 1 0.0000 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. 4 -226.149378918 0.000682803 0.031198 15 2 1.687E-01 1 0.0000 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. 5 -226.150504409 -0.001125491 0.041888 13 2 3.493E-01 1 0.0000 6 -226.148027135 0.002477275 0.035191 13 2 1.839E-02 1 0.0000 7 -226.149544383 -0.001517248 0.018762 13 2 2.031E-01 1 0.0000 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. 8 -226.149269821 0.000274562 0.061615 13 2 5.000E-01 1 0.0000 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. 9 -226.118787098 0.030482722 0.264365 17 2 5.000E-01 1 0.9005 DETERMINANT FULL CI CONVERGED ONLY 3 STATES. .. '..... .... until to 4000... .. *** -226.147471574 0.000000000 0.219212 17 3 1.018E-02 1********* *** -226.147471574 0.000000000 0.219212 17 3 1.018E-02 1********* *** -226.147471575 0.000000000 0.219212 17 3 1.018E-02 1********* *** -226.147471575 0.000000000 0.219212 17 3 1.018E-02 1********* *** -226.147471575 0.000000000 0.219212 17 3 1.018E-02 1********* EXCESSIVE NUMBER OF ITERATIONS... MCSCF IS NOT CONVERGED! A $VEC GROUP OF CURRENT MO-S IS IN THE PUNCH FILE USE THIS WITH GUESS=MOREAD TO RESTART THIS RUN FINAL MCSCF ENERGY IS 0.0000000000 AFTER4000 ITERATIONS .......