.ds OS UNIX .\" @(#)tmac.an 1.37 90/02/04 SMI; .ds ]W Psi Release 3.0 ' # month name . \".if "\nd"0" .nr m \n(mo-1 . \".if "\nm"0" .ds ]m January . \".if "\nm"1" .ds ]m February . \".if "\nm"2" .ds ]m March . \".if "\nm"3" .ds ]m April . \".if "\nm"4" .ds ]m May . \".if "\nm"5" .ds ]m June . \".if "\nm"6" .ds ]m July . \".if "\nm"7" .ds ]m August . \".if "\nm"8" .ds ]m September . \".if "\nm"9" .ds ]m October . \".if "\nm"10" .ds ]m November . \".if "\nm"11" .ds ]m December ' # set the date . \".if n \{.nr m \nm+1 . \". ie \nd .ds ]W Modified \nm/\nd/\ny . \". el .ds ]W Printed \n(mo/\n(dy/\n(yr\} . \".if t \{.ie \nd .ds ]W \*(]m \nd, 19\ny . \". el .ds ]W \*(]m \n(dy, 19\n(yr\} ' # end of commented out chunk .if t .tr *\(** .ie n \{\ . ds lq \&"\" . ds rq \&"\" .\} .el \{\ . ds rq '' . ds lq `` .\} .de UC . \".if t \{\ . \". ie "\\$1"" .ds ]W 3rd Berkeley Distribution . \". ie "\\$1"4" .ds ]W \\$1th Berkeley Distribution . \". el .ds ]w \\$2 \\$1 BSD . \".\} .. 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' # TX - Resolve a Title Reference .de TX .ds Tx "UNKNOWN TITLE ABBREVIATION: \\$1 .if '\\$1'GSBG' .ds Tx "Getting Started .if '\\$1'SUBG' .ds Tx "Customizing SunOS .if '\\$1'SHBG' .ds Tx "Basic Troubleshooting .if '\\$1'SVBG' .ds Tx "SunView User's Guide .if '\\$1'MMBG' .ds Tx "Mail and Messages .if '\\$1'DMBG' .ds Tx "Doing More with SunOS .if '\\$1'UNBG' .ds Tx "Using the Network .if '\\$1'GDBG' .ds Tx "Games, Demos & Other Pursuits .if '\\$1'CHANGE' .ds Tx "SunOS 4.1 Release Manual .if '\\$1'INSTALL' .ds Tx "Installing SunOS 4.1 .if '\\$1'ADMIN' .ds Tx "System and Network Administration .if '\\$1'SECUR' .ds Tx "Security Features Guide .if '\\$1'PROM' .ds Tx "PROM User's Manual .if '\\$1'DIAG' .ds Tx "Sun System Diagnostics .if '\\$1'SUNDIAG' .ds Tx "Sundiag User's Guide .if '\\$1'MANPAGES' .ds Tx "SunOS Reference Manual .if '\\$1'REFMAN' .ds Tx "SunOS Reference Manual .if '\\$1'SSI' .ds Tx "Sun System Introduction .if '\\$1'SSO' .ds Tx "System Services Overview .if '\\$1'TEXT' .ds Tx "Editing Text Files .if '\\$1'DOCS' .ds Tx "Formatting Documents .if '\\$1'TROFF' .ds Tx "Using \&\fBnroff\fP and \&\fBtroff\fP .if '\\$1'INDEX' .ds Tx "Global Index .if '\\$1'CPG' .ds Tx "C Programmer's Guide .if '\\$1'CREF' .ds Tx "C Reference Manual .if '\\$1'ASSY' .ds Tx "Assembly Language Reference .if '\\$1'PUL' .ds Tx "Programming Utilities and Libraries .if '\\$1'DEBUG' .ds Tx "Debugging Tools .if '\\$1'NETP' .ds Tx "Network Programming .if '\\$1'DRIVER' .ds Tx "Writing Device Drivers .if '\\$1'STREAMS' .ds Tx "STREAMS Programming .if '\\$1'SBDK' .ds Tx "SBus Developer's Kit .if '\\$1'WDDS' .ds Tx "Writing Device Drivers for the SBus .if '\\$1'FPOINT' .ds Tx "Floating-Point Programmer's Guide .if '\\$1'SVPG' .ds Tx "SunView\ 1 Programmer's Guide .if '\\$1'SVSPG' .ds Tx "SunView\ 1 System Programmer's Guide .if '\\$1'PIXRCT' .ds Tx "Pixrect Reference Manual .if '\\$1'CGI' .ds Tx "SunCGI Reference Manual .if '\\$1'CORE' .ds Tx "SunCore Reference Manual .if '\\$1'4ASSY' .ds Tx "Sun-4 Assembly Language Reference .if '\\$1'SARCH' .ds Tx "\s-1SPARC\s0 Architecture Manual . # non-Sun titles .if '\\$1'KR' .ds Tx "The C Programming Language \fI\\*(Tx\fP\\$2 .. 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' # decrease relative indent .de RE .if !"\\$1"" \{.ie "\\$1"0" .nr )p 1 1 . el .nr )p \\$1 1\} .ds ]i \\*(]I\\n()p .ds ]r \\*(]R\\n()p .nr )I \\*(]i .nr )R \\*(]r .if \\n()p .nr )p -1 .}E .. .nr )p 0 1 .ds ]I \\\\n(] .ds ]R \\\\n() .bd S 3 3 .if t .ds R \(rg .if n .ds R (Reg.) .ds S \s10 .hy 14 .if !'\*(Lv'ADVANCED' .ig .ds pT \*(Lv \*(OS USERS .. .if '\*(Lv'ADVANCED' .ig .ds pT \*(OS USERS .. .ds ]W Psi Release 3.0 .\" This is used to ignore blanks on a line .\" Its purpose is to make the troff input look prettier. .de __ \\$1 .. .\" Start List .de sL \" .sL: start an optional list .di dL .LP \" This resets some things, apparently .nf .. .\" End List .de eL \" .eL: end an optional list under heading $1 .di .fi .\" The number 40 on the following line must be change if sL or eL are changed .if \\n(dn>40 \{\ .\"SH \\$1 -- \\n(dn \" Use this line for debugging .SH \\$1 .nf .dL .fi .\} .. .\" The input skip string, used to space headings. .ds sS \0\0\0\0\0\0\0 .\" Input Section Header .iS .de iS .LP .nf \\$1 .fi .. .\" Input Line .de iL .IP "\\$1" 7 .if !'\\$2'' \{\ \\$2 .\} .. .\" Input Option .de iO .IP "\\*(sS\\$1" 14 .if !'\\$2'' \{\ \\$2 .\} .. .\" Input Option Value .de iV .IP "\\*(sS\\*(sS\\$1" 21 .if !'\\$2'' \{\ \\$2 .\} .. .\" Start CMS .de sC .if !'\\*(OS'CMS' .ig eC .. .\" End Advanced with .eC .\" Start UNIX .de sU .if !'\\*(OS'UNIX' .ig eU .. .\" End Advanced with .eU .\" Start Advanced .de sA .if !'\\*(Lv'ADVANCED' .ig eA .. .\" End Advanced with .eA .\" Start Beginner .de sB .if !'\\*(Lv'' .ig eB .. .\" End Beginner with .eB .\" Psi Name .de pN \" .pN: convert a generic file name to a specific name .ta 2.5in .if '\*(OS'CMS' \{\ . ds pO \\$1 . if '\\$1'OUTPUT' .ds pO \" Unix only . if '\\$1'BASIS' .ds pO BASIS DATA . if '\\$1'PBASIS' .ds pO PBASIS DATA . if '\\$1'HVIB_IN' .ds pO HVIB15 . if '\\$1'HVIB_OUT' .ds pO FILE15 . if '\\$1'FILE91A' .ds pO FILE91 . if '\\$1'FILE92A' .ds pO FILE92 . if !'\\*(pO'' \\$3\\*(pO\\$2 .\} .if '\*(OS'UNIX' \{\ . ds pO \\$1 . if '\\$1'INPUT' .ds pO input.dat . if '\\$1'LMO' .ds pO lmo.dat . if '\\$1'CONTOUR' .ds pO contour.ps . if '\\$1'CMO' .ds pO cmo.dat . if '\\$1'BASIS' .ds pO basis.dat . if '\\$1'PBASIS' .ds pO pbasis.dat . if '\\$1'RESUL1' .ds pO resul1.dat . if '\\$1'RESUL2' .ds pO resul2.dat . if '\\$1'RESUL3' .ds pO \" CMS only . if '\\$1'SLOFILE' .ds pO \" CMS only . if '\\$1'INTDERO' .ds pO \" CMS only . if '\\$1'MAKEFT' .ds pO resul3.dat . if '\\$1'INTDER1' .ds pO intder1.dat . if '\\$1'INTDIFO' .ds pO intdifo.dat . if '\\$1'IDER' .ds pO ider.dat . if '\\$1'OPDM48' .ds pO file51.dat . if '\\$1'HVIB_IN' .ds pO file15.dat . if '\\$1'HVIB_OUT' .ds pO file16.dat . if '\\$1'FILE12A' .ds pO file12a.dat . if '\\$1'FILE16A' .ds pO file16a.dat . if '\\$1'FILE21A' .ds pO file21a.dat . if '\\$1'FILE11' .ds pO file11.dat . if '\\$1'FILE12' .ds pO file12.dat . if '\\$1'FILE13' .ds pO file13.dat . if '\\$1'FILE14' .ds pO file14.dat . if '\\$1'TOTAL15' .ds pO total15.dat . if '\\$1'TOTAL20' .ds pO total20.dat . if '\\$1'FILE15' .ds pO file15.dat . if '\\$1'FILE16' .ds pO file16.dat . if '\\$1'FILE17' .ds pO file17.dat . if '\\$1'FILE18' .ds pO file18.dat . if '\\$1'FILE19' .ds pO file19.dat . if '\\$1'FILE20' .ds pO file20.dat . if '\\$1'FILE21' .ds pO file21.dat . if '\\$1'FILE22' .ds pO file22.dat . if '\\$1'FILE23' .ds pO file23.dat . if '\\$1'FILE24' .ds pO file24.dat . if '\\$1'FILE25' .ds pO file25.dat . if '\\$1'FILE91A' .ds pO file91a.dat . if '\\$1'FILE92A' .ds pO file92a.dat . if '\\$1'CHECK' .ds pO tape3.dat . if '\\$1'OUTPUT' .ds pO output.dat\" Unix only . if '\\$1'FILE6' .ds pO \" CMS only . if '\\$1'BMAT' .ds pO input.dat . if '\\$1'INTCO' .ds pO intco.dat . if '\\$1'GEOM' .ds pO geom.dat . if '\\$1'FCONST' .ds pO fconst.dat . if !'\\*(pO'' \\$3\\*(pO\\$2 .\} .. \" End of .pN macro definition .TH cints 1 " 04 Jan, 2000" "\*(]W" "\*(]D" . \" . \" Notice of Document Modification . \" . \" man page updated by Edward Valeev, 4 Jan 00 . \" . \" .SH NAME .B cints \- One- and Two-Electron (Derivative) Integrals Program .SH DESCRIPTION .LP The program .B cints computes (derivative) integrals of some one- and two-electron operators which appear in quantum chemical theories over symmetry-adapted cartesian and spherical harmonics Gaussian functions. .SH DOCUMENTATION .LP Man-page is no longer supported. HTML-based documentation is in index.html. .pN INPUT " Input file" .pN FILE30 " Checkpoint file" .pN FILE31 .eL "FILES REQUIRED" .sL .pN .eL "TEMPORARY FILES USED" .sL .pN OUTPUT .pN FILE33 " Electron repulsion integrals" .pN FILE35 " All one-electron integrals" .SH INPUT FORMAT Input for this program is read from the file .pN INPUT . Most of the keywords are not necessary for routine task. The following keywords are valid: .IP "\fBPRINT =\fP \fIinteger\fP" Determines amount of information to be printed. Defaults to 0. .IP "\fBCUTOFF =\fP \fIintegral\fP" The negative of the exponent of the cutoff imposed on two-electron integrals. Default is 15 which results in two-electron integrals of greater than 1e-15 magnitude to be stored in FILE33. .IP "\fBS_FILE =\fP \fIinteger\fP" The file number to store overlap integrals. Defaults to 35. .IP "\fBT_FILE =\fP \fIinteger\fP" The file number to store kinetic energy integrals. Defaults to 35. .IP "\fBV_FILE =\fP \fIinteger\fP" The file number to store nuclear attraction integrals. Defaults to 35. .IP "\fBERI_FILE =\fP \fIinteger\fP" The file number to store electron repulsion integrals. Defaults to 33.