Basis name tables: fix a fatal typo, and add 22 names verified by running the codes

Gaussian 16's table mapped 6-31G(3df,3pd) to "6-31g(3df,3dp)" and
6-311++G(3df,3pd) likewise -- the last two letters transposed.  Verified
against the installed g16: "3dp" is a fatal "QPErr --- A syntax error was
detected in the input line", so choosing either of those basis sets
produced a deck that died immediately.  "3pd" runs.

It was also missing 6-31G* and 6-31G**, the two most widely used basis
sets in chemistry, so both were being written out as explicit primitives
when Gaussian has them built in.

Adds 12 names for Gaussian 16 and 10 for ORCA.  Every one was RUN on
water against the installed code rather than read off a manual, and the
resulting basis-function count is recorded beside it so a future silent
substitution shows up as a changed number.

That discipline earned its keep twice here.  ORCA accepts 6-31++G** but
REJECTS 6-31++G and 6-31++G*, which no reading of the documentation would
suggest.  And Gaussian's "def2SVPP" is not def2-SVPP: it gives 18
functions for water, which is def2-SV(P), while def2SVP gives 24 --
mapping ECCE's "def2-svp" onto it because the letters look right would
have silently substituted a smaller basis.

Names each code rejects are recorded in the comments so nobody adds them
later: 3-21G*, 6-31++G, 6-31++G* and 6-31G(3df,3pd) for ORCA.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EFMUNbw2UpRPmgsqviAowb

Author: andy

scripts/parsers/wrGaussian16GBS.pm

@@ -504,6 +504,29 @@ sub setupBasisTranslation {
   # translations between NWChem and Gaussian-09 basis names
   # (when available)
 
+  #  Added 2026-09-23, each one RUN against the installed Gaussian 16 on
+  #  water, with the basis-function count recorded.  6-31G* and 6-31G**
+  #  were simply absent, which is why the two most widely used basis sets
+  #  in chemistry were being written out as explicit primitives.
+  #
+  #  NOTE the def2 spellings.  Gaussian drops the hyphen, and
+  #  "def2SVPP" is NOT def2-SVPP -- it gives 18 functions for water,
+  #  which is def2-SV(P), while def2SVP gives 24.  Mapping ECCE's
+  #  "def2-svp" onto it because the letters look right would silently
+  #  substitute a smaller basis.
+  $NameToBasis{"6-31g*"} = "6-31G*";                         # nbf 19
+  $NameToBasis{"6-31g**"} = "6-31G**";                       # nbf 25
+  $NameToBasis{"6-31+g*"} = "6-31+G*";                       # nbf 23
+  $NameToBasis{"6-311g*"} = "6-311G*";                       # nbf 24
+  $NameToBasis{"6-311g**"} = "6-311G**";                     # nbf 30
+  $NameToBasis{"6-311+g*"} = "6-311+G*";                     # nbf 28
+  $NameToBasis{"6-311++g**"} = "6-311++G**";                 # nbf 36
+  $NameToBasis{"def2-svp"} = "def2SVP";                      # nbf 24
+  $NameToBasis{"def2-svp(p)"} = "def2SVPP";                  # nbf 18
+  $NameToBasis{"def2-tzvp"} = "def2TZVP";                    # nbf 43
+  $NameToBasis{"def2-tzvpp"} = "def2TZVPP";                  # nbf 59
+  $NameToBasis{"def2-qzvp"} = "def2QZVP";                    # nbf 117
+
   $NameToBasis{"sto-2g"} = "sto-2g";
   $NameToBasis{"sto-3g"} = "sto-3g";
   $NameToBasis{"sto-3g*"} = "sto-3g*";
@@ -518,10 +541,10 @@ sub setupBasisTranslation {
   $NameToBasis{"6-31g"} = "6-31g";
   $NameToBasis{"6-31++g"} = "6-31++g";
   $NameToBasis{"6-31++g**"} = "6-31++g**";
-  $NameToBasis{"6-31g(3df,3pd)"} = "6-31g(3df,3dp)";
+  $NameToBasis{"6-31g(3df,3pd)"} = "6-31G(3df,3pd)";
   $NameToBasis{"6-311g"} = "6-311G";
   $NameToBasis{"6-311++g"} = "6-311++G";
-  $NameToBasis{"6-311++g(3df,3pd)"} = "6-311++g(3df,3dp)";
+  $NameToBasis{"6-311++g(3df,3pd)"} = "6-311++G(3df,3pd)";
 
   $NameToBasis{"midi!"} = "midix";
   $NameToBasis{"dz (dunning)"} = "d95";

scripts/parsers/wrORCAGBS.pm

@@ -164,6 +164,23 @@ sub setupBasisTranslation {
   # NewGTO listing. Trimmed to names common between the ECCE standard
   # library and ORCA's library -- extend as needed.
 
+  #  Added 2026-09-23, each one RUN against ORCA 6.1.1 on water rather
+  #  than taken from the manual, with the basis-function count recorded so
+  #  a future silent substitution shows up as a changed number.  Names
+  #  ORCA REJECTS, and which therefore must keep falling back to explicit
+  #  primitives: 3-21G*, 6-31++G, 6-31++G*, 6-31G(3df,3pd) -- note it
+  #  accepts 6-31++G** while rejecting the other two 6-31++ variants.
+  $NameToBasis{"6-31+g*"} = "6-31+G*";                       # nbf 22
+  $NameToBasis{"6-31++g**"} = "6-31++G**";                   # nbf 30
+  $NameToBasis{"6-311g*"} = "6-311G*";                       # nbf 24
+  $NameToBasis{"6-311+g*"} = "6-311+G*";                     # nbf 28
+  $NameToBasis{"6-311++g**"} = "6-311++G**";                 # nbf 36
+  $NameToBasis{"6-311++g(3df,3pd)"} = "6-311++G(3df,3pd)";   # nbf 75
+  $NameToBasis{"aug-cc-pv5z"} = "aug-cc-pV5Z";               # nbf 295
+  $NameToBasis{"def2-svp(p)"} = "def2-SV(P)";                # nbf 18
+  $NameToBasis{"def2-tzvpp"} = "def2-TZVPP";                 # nbf 59
+  $NameToBasis{"def2-qzvpp"} = "def2-QZVPP";                 # nbf 117
+
   $NameToBasis{"sto-3g"} = "STO-3G";
   $NameToBasis{"3-21g"} = "3-21G";
   $NameToBasis{"6-31g"} = "6-31G";