MOLPRO patch 94.11 --- July 94 ============================== ciinit: modified print,test almlof: increased accuracy of integrals, fixing numerical problems with large and diffuse basis sets. binput: A new input card for manipulating the accuracy and performance of the MOLECULE integral program has been added: ACC,nacc,fc where nacc determines the accuracy in routine vgama of MOLECULE (default 2, previous default 1), and fc determines the performance of vgama (machine dependent). 0 < fc < 1, larger values better for vector machines, smaller values better for scalar machines. previous default: 0.5 (all machines) new defaults: cray, nec: fc=0.7 else: fc=0.3 (roughly optimized for hp735) If given, the ACC input card must follow the integral input, as also THR, SMEM, DUMMY. The order of these cards is arbitrary. Note that these cards are not processed after int,repeat; the values given on the ACC card remain active for the present job, but are lost in a restart. intest: test program for comparing integral files. These must be allocated as file,1 and file,2. All values which are differ more than thrint (default 1.d-12) are printed. This threshold can be modified using GTHRESH,TWOINT=VALUE; The test is activated using MATROP,TEST; the program stops after the test has been completed. zmatrix:Fix to geometry input parser to allow cartesian coordinate form in Z-matrix. molpro: Fix to molpro command for correct processing of binary file names without a .xxx extension. scfpr1: Additional print accuracy in MATROP. linkprog: Corrected link with overlay on cray-c90. uccsd: Fix of addressing error for small cases