From owner-chemistry@ccl.net Mon Feb 4 12:53:00 2013 From: "Jonas Baltrusaitis jasius_1+*+yahoo.com" To: CCL Subject: CCL: GAMESS US gradient job generates unphysical properties Message-Id: <-48169-130204124035-17663-EGBmFSfuXt6LvTq8B6xr7g]*[server.ccl.net> X-Original-From: "Jonas Baltrusaitis" Date: Mon, 4 Feb 2013 12:40:34 -0500 Sent to CCL by: "Jonas Baltrusaitis" [jasius_1%yahoo.com] Dear all, I optimized GAMESS US geometry of a very simple molecular complex (8 atoms) in the ground state with $TDDFT NSTATE=3 IROOT=0 NRAD=99 NLEB=590 TDPRP=.t. $END to generate ground state density (to later compare it with IROOT=1), but the output is very unphysical with populations, gradients etc having nonsensical values as per below. Again, it's optimized. I am curious why this happened and whether I can use density generated to plot it thanks Jonas -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 SYM.CRD. -0.7615469 3643.0473301 2 SYM.CRD. -1.5492120 -5083.9722380 3 SYM.CRD. -3.3102752 -1599.2393098 4 SYM.CRD. 0.6341409 12243.6560269 5 SYM.CRD. 2.4591350 -6683.2552674 6 SYM.CRD. -0.6743245 -9625.4006946 7 SYM.CRD. 0.1470817 -201.2839264 8 SYM.CRD. -0.3956195 947.4088401 9 SYM.CRD. -0.0090819 -4360.4870843 10 SYM.CRD. 2.1742391 16148.9052926 11 SYM.CRD. -1.7513797 6509.6946280 12 SYM.CRD. -1.2849899 -3802.0710233 13 SYM.CRD. 0.9865514 6422.1251628 14 SYM.CRD. 0.5578727 -5683.1334995 15 SYM.CRD. 0.4530602 2525.7035083 16 SYM.CRD. -0.4519721 4363.8077503 17 SYM.CRD. 0.6748842 1865.0987986 18 SYM.CRD. 0.3013318 1036.6847323 MAXIMUM GRADIENT = ************** RMS GRADIENT = 6540.410478466 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -442.5038755553 -9.719860512E+03 1.389084430E+04 6.092397861E+03 5.572747894E+03-4.176348848E+03 -6.147384322E+03-7.536060989E+02 6.423830008E+03-1.921187304E+03-5.032214747E+02 -3.987984627E+02 1.091722570E+03 1.305709383E+03-1.416676582E+04-5.988109413E+02 -2.060228374E+04-7.912303386E+03-7.827449651E+03 8.572359529E+03 8.743519503E+02 4.248199383E+03 1.612815502E+04 5.465190259E+03 5.062512403E+03 9.664764409E+03-1.805587982E+04-1.073798615E+04